InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	1.61	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.61	ACD/LogD (pH 7.4):	1.54
ACD/BCF (pH 5.5):	9.79	ACD/BCF (pH 7.4):	8.41
ACD/KOC (pH 5.5):	178.06	ACD/KOC (pH 7.4):	152.87
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	37.3 Å²
Index of Refraction:	1.618	Molar Refractivity:	34.88 cm³
Molar Volume:	99.5 cm³	Polarizability:	13.83 10^-24cm³
Surface Tension:	52 dyne/cm	Density:	1.226 g/cm³
Flash Point:	75 °C	Enthalpy of Vaporization:	44.75 kJ/mol
Boiling Point:	193.7 °C at 760 mmHg	Vapour Pressure:	0.329 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.01
    Log Kow (Exper. database match) =  1.81
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.222  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7 deg C
    BP  (exp database):  197 deg C
    VP  (exp database):  5.93E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.067e+004
       log Kow used: 1.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-006  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
   Exper Database: 5.61E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (exp database)
  Log Kaw used:  -3.639  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8573
   Biowin6 (MITI Non-Linear Model):   0.9378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6577
 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):  79.1 Pa (0.593 mm Hg)
  Log Koa (Koawin est  ): 5.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-008 
       Octanol/air (Koa) model:  6.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  5.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9929 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.02
      Log Koc:  1.733 

 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 = 0.694 (BCF = 4.94)
       log Kow used: 1.81 (expkow database)

 Volatilization from Water:
    Henry LC:  5.61E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      116.5  hours   (4.852 days)
    Half-Life from Model Lake :       1363  hours   (56.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            9.17         1000       
   Water     34.2            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 397 hr

User Data

experimental physchem properties

Melting Point: -7

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 1-2 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 78-80/11mm

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

Boiling Point: 196-197

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

Boiling Point: 197 C

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

Flash Point: 76(168F)

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

Flash Point: 76 C

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

Specific Gravity: 1.168

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

Specific Gravity: 1.159-1.170

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

Refraction Index: 1.5730

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

Refraction Index: 1.570-1.576

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

Solubility: -0.86

No description available

miscellaneous

Appearance: colourless to straw coloured oily liquid with a pungent, bitter, almond-like odour

Visual appearance of the given substance.

Appearance: colourless to yellow oily liquid with a bitter almond odour

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong bases, strongreducing agents, strong acids, strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 520 mg kg-1, SKN-RAT LD50 600 mg kg-1, IPR-MUS LD50 231 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Harmful and irritating. Possible irreversible damage risk

See Chemical Safety

Safety: Safety glasses, good ventilation.

See Chemical Safety