ChemSpider 2D Image | 2-{[(4'-Nitro-4-biphenylyl)amino]methyl}-1H-isoindole-1,3(2H)-dione | C21H15N3O4

2-{[(4'-Nitro-4-biphenylyl)amino]methyl}-1H-isoindole-1,3(2H)-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-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

    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
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement