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Search term: LYCAIKOWRPUZTN-UHFFFAOYAD
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The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.
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User Data
- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index
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- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1,2-Ethandiol
1,2-ethanediol
1,2-éthanediol
15054-86-1
[RN]
218-730-5
[EINECS/ELINCS]
2219-51-4
[RN]
239-122-6
[EINECS/ELINCS]
ethane-1,2-diol
Ethylene glycol
Ethyleneglycol
More...
1,2-Dihydroxyethane
107-21-1
[RN]
116747-80-9
[RN]
203-473-3
[EINECS/ELINCS]
25322-68-3
[RN]
500-038-2
[EINECS/ELINCS]
9004-74-4
[RN]
anti
freeze
anti-freeze
Dowtherm 4000
Dowtherm SR 1
EG
ethanediol
Ethylene alcohol
ethylene dihydrate
ethylene
alcohol
Fridex
glycol
[Wiki]
Glycol Alcohol
HO-CH2-CH2-OH
lutrol-9
M.e.g.
macrogol 400 bpc
MEG
monoethylene glycol
mono-Methyl polyethylene glycol 350
MPEG
norkool
tescol
undecaethylene glycol
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
2.87
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ACD/KOC (pH 7.4): |
2.87
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#H bond acceptors: |
2
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#H bond donors: |
2
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
40.46
Å2
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Index of Refraction: |
1.422
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Molar Refractivity: |
14.38
cm3
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Molar Volume: |
56.5
cm3
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Polarizability: |
5.7
10-24cm3
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Surface Tension: |
43.4
dyne/cm
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Density: |
1.097
g/cm3
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Flash Point: |
108.2
°C
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Enthalpy of Vaporization: |
50.47
kJ/mol
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Boiling Point: |
197.5
°C at 760 mmHg
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Vapour Pressure: |
0.0959
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.20
Log Kow (Exper. database match) = -1.36
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 153.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0609 (Mean VP of Antoine & Grain methods)
MP (exp database): -13 deg C
BP (exp database): 197.3 deg C
VP (exp database): 9.20E-02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.36 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.31E-007 atm-m3/mole
Group Method: 5.60E-011 atm-m3/mole
Exper Database: 6.00E-08 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.974E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.36 (exp database)
Log Kaw used: -5.610 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0355
Biowin2 (Non-Linear Model) : 0.9874
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3819 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0171 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9486
Biowin6 (MITI Non-Linear Model): 0.9734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1536
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.3 Pa (0.092 mm Hg)
Log Koa (Koawin est ): 4.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.45E-007
Octanol/air (Koa) model: 4.37E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.83E-006
Mackay model : 1.96E-005
Octanol/air (Koa) model: 3.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3217 E-12 cm3/molecule-sec
Half-Life = 1.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.424 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -1.36 (expkow database)
Volatilization from Water:
Henry LC: 6E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7689 hours (320.4 days)
Half-Life from Model Lake : 8.394E+004 hours (3498 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.46 33.3 1000
Water 37 208 1000
Soil 61.4 416 1000
Sediment 0.0641 1.87e+003 0
Persistence Time: 325 hr
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