ChemSpider 2D Image | 2-[(3,5-Dimethylphenyl)amino]-5-nitrobenzonitrile | C15H13N3O2

2-[(3,5-Dimethylphenyl)amino]-5-nitrobenzonitrile

  • Molecular FormulaC15H13N3O2
  • Average mass267.283 Da
  • Monoisotopic mass267.100769 Da
  • ChemSpider ID5733060

More details:

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

2-[(3,5-Dimethylphenyl)amino]-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-[(3,5-Dimethylphenyl)amino]-5-nitrobenzonitrile [ACD/IUPAC Name]
2-[(3,5-Diméthylphényl)amino]-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
876556-20-6 [RN]
Benzonitrile, 2-[(3,5-dimethylphenyl)amino]-5-nitro- [ACD/Index Name]
2-((3,5-Dimethylphenyl)amino)-5-nitrobenzonitrile
2-(3,5-dimethylanilino)-5-nitrobenzonitrile
2-[(3,5-dimethylphenyl)amino]-5-nitrobenzenecarbonitrile

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

MFCD07707146 [DBID]
ZINC04905778 [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: 421.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.7±28.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 75.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 566.62
    ACD/KOC (pH 5.5): 3253.92
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 566.62
    ACD/KOC (pH 7.4): 3253.92
    Polar Surface Area: 82 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 59.6±5.0 dyne/cm
    Molar Volume: 211.3±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-015  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  163.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.147E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -18.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8024
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2392  (months      )
   Biowin4 (Primary Survey Model) :   3.1500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0491
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1956
 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):  1.02E-010 Pa (7.64E-013 mm Hg)
  Log Koa (Koawin est  ): 20.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+004 
       Octanol/air (Koa) model:  5.6E+007 
   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 = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  1.48E+004
      Log Koc:  4.170 

 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 = 0.917 (BCF = 8.269)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.104E+016  hours   (2.96E+015 days)
    Half-Life from Model Lake :  7.75E+017  hours   (3.229E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.8e-007        1.28         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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