ChemSpider 2D Image | hexahydrophthalic anhydride | C8H10O3

hexahydrophthalic anhydride

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID556926

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,7aS)-Hexahydro-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
(3aR,7aS)-Hexahydro-2-benzofuran-1,3-dione [ACD/IUPAC Name]
(3aR,7aS)-Hexahydro-2-benzofurane-1,3-dione [French] [ACD/IUPAC Name]
1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)- [ACD/Index Name]
1,3-Isobenzofurandione, hexahydro-, cis-
13149-00-3 [RN]
201-604-9 [EINECS]
85-42-7 [RN]
cis-1,2,4,6-tetrahydrophthalic anhydride
cis-1,2-Cyclohexanecarboxylic anhydride
More...

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

B52Z7TNV87 [DBID]
123463_ALDRICH [DBID]
52570_FLUKA [DBID]
UNII:B52Z7TNV87 [DBID]
UNII-B52Z7TNV87 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 283.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 143.9±16.5 °C
Index of Refraction: 1.502
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.43
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.43
Polar Surface Area: 43 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 124.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0535  (Modified Grain method)
    MP  (exp database):  32 deg C
    Subcooled liquid VP: 0.0618 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1014
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6742
   Biowin2 (Non-Linear Model)     :   0.6941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3573
   Biowin6 (MITI Non-Linear Model):   0.2248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4349
 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):  8.24 Pa (0.0618 mm Hg)
  Log Koa (Koawin est  ): 5.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-007 
       Octanol/air (Koa) model:  4.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8168 E-12 cm3/molecule-sec
      Half-Life =     1.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.11E-005 (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 = 0.973 (BCF = 9.403)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.08  hours   (1.462 days)
    Half-Life from Model Lake :      486.8  hours   (20.28 days)

 Removal In Wastewater Treatment:
    Total removal:               3.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.13            37.7         1000       
   Water     29              360          1000       
   Soil      67.7            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 418 hr

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