ChemSpider 2D Image | (1Z)-1-[(2-Methyl-4-nitrophenyl)imino]-1H-isoindol-3-amine | C15H12N4O2

(1Z)-1-[(2-Methyl-4-nitrophenyl)imino]-1H-isoindol-3-amine

  • Molecular FormulaC15H12N4O2
  • Average mass280.281 Da
  • Monoisotopic mass280.096039 Da
  • ChemSpider ID2071783

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

(1Z)-1-[(2-Methyl-4-nitrophenyl)imino]-1H-isoindol-3-amin [German] [ACD/IUPAC Name]
(1Z)-1-[(2-Methyl-4-nitrophenyl)imino]-1H-isoindol-3-amine [ACD/IUPAC Name]
(1Z)-1-[(2-Méthyl-4-nitrophényl)imino]-1H-isoindol-3-amine [French] [ACD/IUPAC Name]
1H-Isoindol-3-amine, 1-[(2-methyl-4-nitrophenyl)imino]-, (1Z)- [ACD/Index Name]
benzenamine, N-[(1Z)-2,3-dihydro-3-imino-1H-isoindol-1-ylidene]-2-methyl-4-nitro-
N-[(1Z)-3-imino-2,3-dihydro-1H-isoindol-1-ylidene]-2-methyl-4-nitroaniline
(1Z)-N1-(2-methyl-4-nitrophenyl)-2,3-dihydro-1H-isoindole-1,3-diimine
(3-imino-2,3-dihydro-1H-isoindol-1-ylidene)(2-methyl-4-nitrophenyl)amine
1-({4-nitro-2-methylphenyl}imino)-3-iminoisoindoline
3-(2-methyl-4-nitrophenyl)iminoisoindol-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04056603 [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: 537.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.6±32.9 °C
    Index of Refraction: 1.706
    Molar Refractivity: 77.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 68.05
    ACD/KOC (pH 5.5): 713.59
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 68.10
    ACD/KOC (pH 7.4): 714.13
    Polar Surface Area: 97 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 59.7±7.0 dyne/cm
    Molar Volume: 199.3±7.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-016  (Modified Grain method)
    Subcooled liquid VP: 2.87E-013 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):  772.3
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.270E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -19.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.3992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0350
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6414
 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):  3.83E-011 Pa (2.87E-013 mm Hg)
  Log Koa (Koawin est  ): 21.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+004 
       Octanol/air (Koa) model:  6.92E+008 
   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 =  27.4833 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.670 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    :  1.176E+005
      Log Koc:  5.071 

 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 = 0.481 (BCF = 3.025)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.34E+018  hours   (1.392E+017 days)
    Half-Life from Model Lake : 3.644E+019  hours   (1.518E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.79e-008       9.34         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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