ChemSpider 2D Image | MFCD12974310 | C8H9NO2

MFCD12974310

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID6549

More details:






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

1,2,3,6-Tetrahydrophthalimide
1,2,3,6-Tetrahydrophthalimide, 4-Cyclohexene-1,2-dicarboximide, THPI
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro- [ACD/Index Name]
3a,4,7,7a-Tetrahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
3a,4,7,7a-Tétrahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
3-hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one
4-Cyclohexene-1,2-dicarboximide, cis-
85-40-5 [RN]
MFCD12974310
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0128764 [DBID]
CCRIS 3648 [DBID]
CCRIS 4693 [DBID]
ES57D28O1U [DBID]
HSDB 5006 [DBID]
NSC 59011 [DBID]
NSC59011 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 336.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 165.0±28.0 °C
Index of Refraction: 1.533
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.84
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.84
Polar Surface Area: 46 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 123.0±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  4.182e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.660E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -5.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6756
   Biowin2 (Non-Linear Model)     :   0.7031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.1726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5279
 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):  0.000527 Pa (3.95E-006 mm Hg)
  Log Koa (Koawin est  ): 6.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0057 
       Octanol/air (Koa) model:  3.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  3.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1191 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.242 (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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+004  hours   (983.5 days)
    Half-Life from Model Lake : 2.576E+005  hours   (1.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.117           0.969        1000       
   Water     45.6            360          1000       
   Soil      54.2            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 370 hr




                    

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