ChemSpider 2D Image | Isopropyl 2-(4-nitrophenyl)-1,3-dioxo-5-isoindolinecarboxylate | C18H14N2O6

Isopropyl 2-(4-nitrophenyl)-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC18H14N2O6
  • Average mass354.314 Da
  • Monoisotopic mass354.085175 Da
  • ChemSpider ID2354275

More details:

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

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(4-nitrophenyl)-1,3-dioxo-, 1-methylethyl ester [ACD/Index Name]
2-(4-Nitrophényl)-1,3-dioxo-5-isoindolinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-(4-nitrophenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Isopropyl 2-(4-nitrophenyl)-1,3-dioxoisoindoline-5-carboxylate
Isopropyl-2-(4-nitrophenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
2-(4-Nitro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid isopropyl ester
327982-35-4 [RN]
AC1MJW50
AC1Q1QHY
AGN-PC-0KP81K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/09109063 [DBID]
BAS 00315759 [DBID]
ZINC04084445 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 558.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.8±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.09
    ACD/KOC (pH 5.5): 706.57
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.09
    ACD/KOC (pH 7.4): 706.57
    Polar Surface Area: 110 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 249.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-012  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  6.936
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -10.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4480
   Biowin2 (Non-Linear Model)     :   0.3889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1781
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1991
 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):  7.67E-008 Pa (5.75E-010 mm Hg)
  Log Koa (Koawin est  ): 12.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.1 
       Octanol/air (Koa) model:  2.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6733 E-12 cm3/molecule-sec
      Half-Life =     1.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.624 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    :  109.9
      Log Koc:  2.041 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.790E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.126  days   
  Kb Half-Life at pH 7:      91.260  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.586 (BCF = 38.5)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.67E+008  hours   (1.946E+007 days)
    Half-Life from Model Lake : 5.094E+009  hours   (2.123E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0412          45.2         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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