ChemSpider 2D Image | 1-Methyl-2-[(2-nitro-phenylamino)-methyl]-1H-indole-3-carbonitrile | C17H14N4O2

1-Methyl-2-[(2-nitro-phenylamino)-methyl]-1H-indole-3-carbonitrile

  • Molecular FormulaC17H14N4O2
  • Average mass306.319 Da
  • Monoisotopic mass306.111664 Da
  • ChemSpider ID2385071

More details:

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

1H-Indole-3-carbonitrile, 1-methyl-2-[[(2-nitrophenyl)amino]methyl]- [ACD/Index Name]
1-Methyl-2-[(2-nitro-phenylamino)-methyl]-1H-indole-3-carbonitrile
1-Methyl-2-{[(2-nitrophenyl)amino]methyl}-1H-indol-3-carbonitril [German] [ACD/IUPAC Name]
1-Methyl-2-{[(2-nitrophenyl)amino]methyl}-1H-indole-3-carbonitrile [ACD/IUPAC Name]
1-Méthyl-2-{[(2-nitrophényl)amino]méthyl}-1H-indole-3-carbonitrile [French] [ACD/IUPAC Name]
1-methyl-2-[(2-nitroanilino)methyl]indole-3-carbonitrile
1-METHYL-2-{[(2-NITROPHENYL)AMINO]METHYL}INDOLE-3-CARBONITRILE
2-({2-nitroanilino}methyl)-1-methyl-1H-indole-3-carbonitrile
405155-89-7 [RN]
DUPCOEGIGNPNQY-UHFFFAOYSA-N

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

AG-690/15433307 [DBID]
BAS 01511047 [DBID]
EU-0010295 [DBID]
ZINC04117316 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 542.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 281.9±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 87.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 490.37
    ACD/KOC (pH 5.5): 2934.14
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 490.37
    ACD/KOC (pH 7.4): 2934.14
    Polar Surface Area: 87 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 237.5±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-017  (Modified Grain method)
    Subcooled liquid VP: 8.65E-015 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):  1242
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -21.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6745
   Biowin2 (Non-Linear Model)     :   0.7992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2870
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7298
 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):  1.15E-012 Pa (8.65E-015 mm Hg)
  Log Koa (Koawin est  ): 22.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+006 
       Octanol/air (Koa) model:  3.03E+009 
   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 =  58.6785 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 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    :  8.28E+004
      Log Koc:  4.918 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.211E+019  hours   (3.421E+018 days)
    Half-Life from Model Lake : 8.958E+020  hours   (3.732E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.36e-008       4.38         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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