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1 hit(s) found in 0.09 seconds
Search term: UHOVQNZJYSORNB-UHFFFAOYAH
Found by InChIKey (full match)
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Links & References
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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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Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa.
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.
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E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens.
On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006
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User Data
- experimental physchem properties
- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
2.22
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
2.22
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ACD/LogD (pH 7.4): |
2.22
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ACD/BCF (pH 5.5): |
28.57
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ACD/BCF (pH 7.4): |
28.57
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ACD/KOC (pH 5.5): |
383.48
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ACD/KOC (pH 7.4): |
383.48
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#H bond acceptors: |
0
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#H bond donors: |
0
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#Freely Rotating Bonds: |
0
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Polar Surface Area: |
0
Å2
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Index of Refraction: |
1.498
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Molar Refractivity: |
26.25
cm3
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Molar Volume: |
89.4
cm3
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Polarizability: |
10.4
10-24cm3
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Surface Tension: |
28.8
dyne/cm
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Density: |
0.873
g/cm3
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Flash Point: |
°C
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Enthalpy of Vaporization: |
30.72
kJ/mol
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Boiling Point: |
78.8
°C at 760 mmHg
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Vapour Pressure: |
101
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.99
Log Kow (Exper. database match) = 2.13
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 102.24 (Adapted Stein & Brown method)
Melting Pt (deg C): -77.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 87.2 (Mean VP of Antoine & Grain methods)
MP (exp database): 5.5 deg C
BP (exp database): 80 deg C
VP (exp database): 9.48E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2000
log Kow used: 2.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1790 mg/L (25 deg C)
Exper. Ref: MAY,WE ET AL. (1983)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1339 mg/L
Wat Sol (Exper. database match) = 1790.00
Exper. Ref: MAY,WE ET AL. (1983)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.39E-003 atm-m3/mole
Group Method: 5.35E-003 atm-m3/mole
Exper Database: 5.55E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.481E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (exp database)
Log Kaw used: -0.644 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.774
Log Koa (experimental database): 2.780
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0296
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4406 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3922 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5291
Biowin6 (MITI Non-Linear Model): 0.7294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0000
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6577
BioHC Half-Life (days) : 4.5464
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.26E+004 Pa (94.8 mm Hg)
Log Koa (Exp database): 2.780
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-010
Octanol/air (Koa) model: 1.48E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.57E-009
Mackay model : 1.9E-008
Octanol/air (Koa) model: 1.18E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9498 E-12 cm3/molecule-sec
Half-Life = 5.486 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 65.827 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.38E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 165.5
Log Koc: 2.219
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 = 0.940 (BCF = 8.712)
log Kow used: 2.13 (expkow database)
Volatilization from Water:
Henry LC: 0.00555 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.9951 hours (59.71 min)
Half-Life from Model Lake : 84.96 hours (3.54 days)
Removal In Wastewater Treatment:
Total removal: 68.94 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.11 percent
Total to Air: 67.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 37.6 209 1000
Water 48.1 900 1000
Soil 14.1 1.8e+003 1000
Sediment 0.219 8.1e+003 0
Persistence Time: 169 hr
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