ChemSpider 2D Image | 5-Amino-1,2-diphenyl-1,2-dihydro-3H-pyrrole-3,3,4-tricarbonitrile | C19H13N5

5-Amino-1,2-diphenyl-1,2-dihydro-3H-pyrrole-3,3,4-tricarbonitrile

  • Molecular FormulaC19H13N5
  • Average mass311.340 Da
  • Monoisotopic mass311.117096 Da
  • ChemSpider ID343639

More details:

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

3H-Pyrrole-3,3,4-tricarbonitrile, 5-amino-1,2-dihydro-1,2-diphenyl- [ACD/Index Name]
5-Amino-1,2-diphenyl-1,2-dihydro-3H-pyrrol-3,3,4-tricarbonitril [German] [ACD/IUPAC Name]
5-Amino-1,2-diphenyl-1,2-dihydro-3H-pyrrole-3,3,4-tricarbonitrile [ACD/IUPAC Name]
5-Amino-1,2-diphényl-1,2-dihydro-3H-pyrrole-3,3,4-tricarbonitrile [French] [ACD/IUPAC Name]
5-amino-1,2-diphenyl-2H-pyrrole-3,3,4-tricarbonitrile
88745-01-1 [RN]

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

AIDS148772 [DBID]
AIDS-148772 [DBID]
MLS000077476 [DBID]
NCI60_029240 [DBID]
NSC681755 [DBID]
SMR000037707 [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: 631.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.9±31.5 °C
    Index of Refraction: 1.692
    Molar Refractivity: 88.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.29
    ACD/KOC (pH 5.5): 1084.86
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.66
    ACD/KOC (pH 7.4): 1088.20
    Polar Surface Area: 101 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 78.0±5.0 dyne/cm
    Molar Volume: 231.2±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-011  (Modified Grain method)
    Subcooled liquid VP: 4.73E-009 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):  285.1
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45092 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.670E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -14.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5411
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8655  (months      )
   Biowin4 (Primary Survey Model) :   2.8146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0893
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8806
 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):  6.31E-007 Pa (4.73E-009 mm Hg)
  Log Koa (Koawin est  ): 16.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4131 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.316 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.286E+004
      Log Koc:  4.968 

 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 = 1.383 (BCF = 24.18)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.739E+012  hours   (1.975E+011 days)
    Half-Life from Model Lake :  5.17E+013  hours   (2.154E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       3.32e-007       4.63         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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