ChemSpider 2D Image | N-Benzyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropylacetamide | C20H20N2O3

N-Benzyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropylacetamide

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID583061

More details:

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

2H-Isoindole-2-acetamide, 1,3-dihydro-N-(1-methylethyl)-1,3-dioxo-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropylacetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropylacetamide [ACD/IUPAC Name]
N-Benzyl-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropylacétamide [French] [ACD/IUPAC Name]
2-(1,3-dioxobenzo[c]azolidin-2-yl)-N-(methylethyl)-N-benzylacetamide
349418-63-9 [RN]
AC1LDMQP
AGN-PC-0JUP6J
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
CHEMBL1412173
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0024456.P001 [DBID]
CBMicro_024420 [DBID]
ZINC00030497 [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: 509.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 225.5±20.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.54
    ACD/KOC (pH 5.5): 1406.48
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.54
    ACD/KOC (pH 7.4): 1406.48
    Polar Surface Area: 58 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 271.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-012  (Modified Grain method)
    Subcooled liquid VP: 6.83E-010 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):  29.91
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -11.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9256
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1442
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6788
 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):  9.11E-008 Pa (6.83E-010 mm Hg)
  Log Koa (Koawin est  ): 14.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.9 
       Octanol/air (Koa) model:  83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5843 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2587
      Log Koc:  3.413 

 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 = 1.462 (BCF = 28.98)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.299E+010  hours   (9.581E+008 days)
    Half-Life from Model Lake : 2.508E+011  hours   (1.045E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000765        5.07         1000       
   Water     13.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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