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ChemSpider 2D Image | 2-[({4'-nitro-[1,1'-biphenyl]-4-yl}amino)methyl]isoindole-1,3-dione | C21H15N3O4

2-[({4'-nitro-[1,1'-biphenyl]-4-yl}amino)methyl]isoindole-1,3-dione

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID1148754

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[(4'-nitro[1,1'-biphenyl]-4-yl)amino]methyl]- [ACD/Index Name]
2-[({4'-nitro-[1,1'-biphenyl]-4-yl}amino)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[({4'-nitro-[1,1'-biphenyl]-4-yl}amino)methyl]isoindole-1,3-dione
2-{[(4'-Nitro-4-biphenylyl)amino]methyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[(4'-Nitro-4-biphenylyl)amino]methyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[(4'-Nitro-4-biphénylyl)amino]méthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(4'-Nitro-biphenyl-4-ylamino)-methyl]-isoindole-1,3-dione
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
2-{[(4'-nitrobiphenyl-4-yl)amino]methyl}-1H-isoindole-1,3(2H)-dione
388633-35-0 [RN]

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

ZINC01221120 [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: 605.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.2±28.7 °C
    Index of Refraction: 1.703
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 539.34
    ACD/KOC (pH 5.5): 3140.76
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 539.47
    ACD/KOC (pH 7.4): 3141.57
    Polar Surface Area: 95 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 264.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  0.8815
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0310
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0695  (months      )
   Biowin4 (Primary Survey Model) :   3.0923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5959
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7750
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 15.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  373 
   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 =  78.6394 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 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    :  5843
      Log Koc:  3.767 

 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 = 2.289 (BCF = 194.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.273E+009  hours   (3.864E+008 days)
    Half-Life from Model Lake : 1.012E+011  hours   (4.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0405          3.26         1000       
   Water     10.9            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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