ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxamide | C22H22N2O4

N-(3,4-Dimethylphenyl)-1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxamide

  • Molecular FormulaC22H22N2O4
  • Average mass378.421 Da
  • Monoisotopic mass378.157959 Da
  • ChemSpider ID2385233

More details:

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

1H-Isoindole-5-carboxamide, N-(3,4-dimethylphenyl)-2,3-dihydro-1,3-dioxo-2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-1,3-dioxo-2-(tétrahydro-2-furanylméthyl)-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)isoindoline-5-carboxamide
1,3-Dioxo-2-(tetrahydro-furan-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic
1,3-Dioxo-2-(tetrahydro-furan-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid (3,4-dimethyl-phenyl)-amide
294892-18-5 [RN]
6035-87-6 [RN]
N-(3,4-DIMETHYLPHENYL)-1,3-DIOXO-2-(OXOLAN-2-YLMETHYL)ISOINDOLE-5-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01520150 [DBID]
BIM-0003924.P001 [DBID]
CBMicro_003964 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 506.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.2±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.43
    ACD/KOC (pH 5.5): 811.60
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.43
    ACD/KOC (pH 7.4): 811.60
    Polar Surface Area: 76 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 287.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-015  (Modified Grain method)
    Subcooled liquid VP: 3.11E-012 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):  2.219
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.537E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -15.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5395
   Biowin2 (Non-Linear Model)     :   0.1247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0323
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5998
 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):  4.15E-010 Pa (3.11E-012 mm Hg)
  Log Koa (Koawin est  ): 19.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+003 
       Octanol/air (Koa) model:  4.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8218 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1591
      Log Koc:  3.202 

 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 = 2.251 (BCF = 178.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.209E+014  hours   (5.038E+012 days)
    Half-Life from Model Lake : 1.319E+015  hours   (5.496E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.6e-005        3.22         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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