InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

Predicted Properties

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

ACD/LogP:	1.19	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.19	ACD/LogD (pH 7.4):	1.04
ACD/BCF (pH 5.5):	4.68	ACD/BCF (pH 7.4):	3.32
ACD/KOC (pH 5.5):	104.89	ACD/KOC (pH 7.4):	74.48
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	46.53 Å²
Index of Refraction:	1.587	Molar Refractivity:	41.56 cm³
Molar Volume:	123.5 cm³	Polarizability:	16.47 10^-24cm³
Surface Tension:	47.3 dyne/cm	Density:	1.231 g/cm³
Flash Point:	117.6 °C	Enthalpy of Vaporization:	54.25 kJ/mol
Boiling Point:	282.6 °C at 760 mmHg	Vapour Pressure:	0.00194 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.05
    Log Kow (Exper. database match) =  1.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000447  (Modified Grain method)
    MP  (exp database):  81.5 deg C
    BP  (exp database):  285 deg C
    VP  (exp database):  1.18E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000427 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6875
       log Kow used: 1.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.1e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11030 mg/L
    Wat Sol (Exper. database match) =  11000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-011  atm-m3/mole
   Group Method:   2.81E-009  atm-m3/mole
   Exper Database: 2.15E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (exp database)
  Log Kaw used:  -7.056  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2075
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9554
   Biowin6 (MITI Non-Linear Model):   0.9555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8515
 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):  0.0569 Pa (0.000427 mm Hg)
  Log Koa (Koawin est  ): 8.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-005 
       Octanol/air (Koa) model:  4.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0019 
       Mackay model           :  0.0042 
       Octanol/air (Koa) model:  0.00361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3410 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.45
      Log Koc:  1.585 

 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 = 0.232 (BCF = 1.705)
       log Kow used: 1.21 (expkow database)

 Volatilization from Water:
    Henry LC:  2.15E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.359E+005  hours   (1.4E+004 days)
    Half-Life from Model Lake : 3.664E+006  hours   (1.527E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0451          9.39         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 607 hr

User Data

experimental physchem properties

Melting Point: 81-83

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: 81 - 83 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: 170/15mm

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: 285

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: 285 C; 170 C at 15 mm Hg

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: 153(307F)

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: 1.06

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

miscellaneous

Appearance: white or slightly yellow needles or crystalline powder with a sweet, creamy, vanilla odour

Visual appearance of the given substance.

Appearance: white crystals with vanilla odour

Visual appearance of the given substance.

Stability: Stable. May discolour on exposure to light. Moisture-sensitive.Incompatible with strong oxidizing agents, perchloric acid.

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

Toxicity: ORL-RAT LD50 1580 mg kg-1, IPR-RAT LD50 1160 mg kg-1, SKN-RBT LD50 >5010 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: WARNING: Not sold for human treatment, trials or use

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety