ChemSpider 2D Image | (1Z)-1-[(4-Methylphenyl)imino]-1H-isoindol-3-amine | C15H13N3

(1Z)-1-[(4-Methylphenyl)imino]-1H-isoindol-3-amine

  • Molecular FormulaC15H13N3
  • Average mass235.284 Da
  • Monoisotopic mass235.110947 Da
  • ChemSpider ID615119

More details:

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

(1Z)-1-[(4-Methylphenyl)imino]-1H-isoindol-3-amin [German] [ACD/IUPAC Name]
(1Z)-1-[(4-Methylphenyl)imino]-1H-isoindol-3-amine [ACD/IUPAC Name]
(1Z)-1-[(4-Méthylphényl)imino]-1H-isoindol-3-amine [French] [ACD/IUPAC Name]
1H-Isoindol-3-amine, 1-[(4-methylphenyl)imino]-, (1Z)- [ACD/Index Name]
benzenamine, N-[(1Z)-2,3-dihydro-3-imino-1H-isoindol-1-ylidene]-4-methyl-
N-[(1Z)-3-Imino-2,3-dihydro-1H-isoindol-1-ylidene]-4-methylaniline
104830-21-9 [RN]
1H-Isoindol-3-amine,1-imino-N-(4-methylphenyl)-
3-(4-methylphenyl)iminoisoindol-1-amine
3-[(4-methylphenyl)azamethylene]-2H-benzo[c]azolinimine
More...

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

ZINC03216646 [DBID]
ZINC03216647 [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: 438.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.9±26.8 °C
    Index of Refraction: 1.663
    Molar Refractivity: 71.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 63.72
    ACD/KOC (pH 5.5): 666.78
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.54
    ACD/KOC (pH 7.4): 717.24
    Polar Surface Area: 51 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 193.9±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 3.18E-005 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):  12.89
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.548E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.5609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1194
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  0.00424 Pa (3.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0249 
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8734 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.886E+004
      Log Koc:  4.838 

 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 = 2.315 (BCF = 206.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.326E+006  hours   (1.386E+005 days)
    Half-Life from Model Lake : 3.629E+007  hours   (1.512E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.002           8.05         1000       
   Water     11.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.17            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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