ChemSpider 2D Image | Phthalic anhydride | C8H4O3

Phthalic anhydride

  • Molecular FormulaC8H4O3
  • Average mass148.116 Da
  • Monoisotopic mass148.016037 Da
  • ChemSpider ID6552

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 295.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 139.7±15.9 °C
Index of Refraction: 1.613
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.53
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.53
Polar Surface Area: 43 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 102.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.07
    Log Kow (Exper. database match) =  1.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000222  (Modified Grain method)
    MP  (exp database):  130.8 deg C
    BP  (exp database):  295 deg C
    VP  (exp database):  5.17E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00575 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):  3326
       log Kow used: 1.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6200 mg/L (25 deg C)
        Exper. Ref:  TOWLE,PH ET AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24982 mg/L
    Wat Sol (Exper. database match) =  6200.00
       Exper. Ref:  TOWLE,PH ET AL. (1968)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.63E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -6.176  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8718  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3044
   Biowin6 (MITI Non-Linear Model):   0.2193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.767 Pa (0.00575 mm Hg)
  Log Koa (Koawin est  ): 7.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-006 
       Octanol/air (Koa) model:  1.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000141 
       Mackay model           :  0.000313 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7492 E-12 cm3/molecule-sec
      Half-Life =    14.276 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.84
      Log Koc:  1.035 

 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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (expkow database)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.372E+004  hours   (1822 days)
    Half-Life from Model Lake :  4.77E+005  hours   (1.988E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.321           343          1000       
   Water     28.2            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 645 hr

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