ChemSpider 2D Image | 1,2-Cyclohexanedicarboximide | C8H11NO2

1,2-Cyclohexanedicarboximide

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID66241

More details:

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

1,2-Cyclohexanedicarboximide
1444-94-6 [RN]
1H-Isoindole-1,3(2H)-dione, hexahydro- [ACD/Index Name]
215-889-2 [EINECS]
7506-66-3 [RN]
cis-cyclohexanedicarboximide
Hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
Hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
Hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
(3aS,7aS)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1444-94-6/7506-66-3 [DBID]
AIDS018373 [DBID]
AIDS-018373 [DBID]
BRN 0083211 [DBID]
CCRIS 4693 [DBID]
NSC 407018 [DBID]
NSC18823 [DBID]
NSC407018 [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: 330.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 159.3±19.4 °C
Index of Refraction: 1.506
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.34
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.34
Polar Surface Area: 46 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 129.7±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 4.3E-006 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):  2.685e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.909E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -5.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3602
   Biowin6 (MITI Non-Linear Model):   0.2298
 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):  0.000573 Pa (4.3E-006 mm Hg)
  Log Koa (Koawin est  ): 6.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00523 
       Octanol/air (Koa) model:  5.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  4.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2208 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.96
      Log Koc:  1.813 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.088E+004  hours   (870.2 days)
    Half-Life from Model Lake : 2.279E+005  hours   (9497 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.525           9.79         1000       
   Water     41.1            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 457 hr

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