ChemSpider 2D Image | 2-Amino-1-(2,4-dichlorobenzyl)-4-phenyl-1H-pyrrole-3-carbonitrile | C18H13Cl2N3

2-Amino-1-(2,4-dichlorobenzyl)-4-phenyl-1H-pyrrole-3-carbonitrile

  • Molecular FormulaC18H13Cl2N3
  • Average mass342.222 Da
  • Monoisotopic mass341.048645 Da
  • ChemSpider ID2047504

More details:

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

1H-Pyrrole-3-carbonitrile, 2-amino-1-[(2,4-dichlorophenyl)methyl]-4-phenyl- [ACD/Index Name]
2-Amino-1-(2,4-dichlorbenzyl)-4-phenyl-1H-pyrrol-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-1-(2,4-dichlorobenzyl)-4-phenyl-1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
2-Amino-1-(2,4-dichlorobenzyl)-4-phényl-1H-pyrrole-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-1-[(2,4-dichlorophenyl)methyl]-4-phenyl-1H-pyrrole-3-carbonitrile
400075-33-4 [RN]
MFCD01936062 [MDL number]

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

ZINC04040104 [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: 568.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.4±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4139.54
    ACD/KOC (pH 5.5): 13507.21
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4140.93
    ACD/KOC (pH 7.4): 13511.76
    Polar Surface Area: 55 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 259.8±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  0.09777
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -10.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4211
   Biowin2 (Non-Linear Model)     :   0.2065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8344  (months      )
   Biowin4 (Primary Survey Model) :   2.8546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3614
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8943
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 15.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8859 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.058E+005
      Log Koc:  5.024 

 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 = 3.433 (BCF = 2709)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.814E+008  hours   (2.006E+007 days)
    Half-Life from Model Lake : 5.251E+009  hours   (2.188E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000309        4.29         1000       
   Water     4.61            1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

    Click to predict properties on the Chemicalize site


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