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ChemSpider 2D Image | 2-Amino-1-benzyl-3-cyano-pyrrole | C12H11N3

2-Amino-1-benzyl-3-cyano-pyrrole

  • Molecular FormulaC12H11N3
  • Average mass197.236 Da
  • Monoisotopic mass197.095291 Da
  • ChemSpider ID9564886

More details:

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

1H-Pyrrole-3-carbonitrile, 2-amino-1-(phenylmethyl)- [ACD/Index Name]
2-Amino-1-benzyl-1H-pyrrol-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-1-benzyl-1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
2-Amino-1-benzyl-1H-pyrrole-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-1-benzyl-3-cyano-pyrrole
753478-33-0 [RN]
MFCD06738469 [MDL number]
[753478-33-0] [RN]
2-Amino-1-benzyl-3-cyano-pyrrol
2-amino-1-benzyl-3-cyanopyrrole
More...

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

CCRIS 4693 [DBID]
GSK429286A [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 395.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.0±25.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 60.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.19
    ACD/KOC (pH 5.5): 208.35
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.21
    ACD/KOC (pH 7.4): 208.66
    Polar Surface Area: 55 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 173.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-006  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  259.2
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  325.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.088E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -8.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0411
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1011
 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):  0.00896 Pa (6.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6000 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1024
      Log Koc:  3.010 

 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 = 1.082 (BCF = 12.08)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+007  hours   (6.416E+005 days)
    Half-Life from Model Lake :  1.68E+008  hours   (6.999E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000469        6.83         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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