ChemSpider 2D Image | (1-phenyl-1H-pyrrol-2-yl)methanamine | C11H12N2

(1-phenyl-1H-pyrrol-2-yl)methanamine

  • Molecular FormulaC11H12N2
  • Average mass172.226 Da
  • Monoisotopic mass172.100052 Da
  • ChemSpider ID2990502

More details:

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

(1-phenyl-1H-pyrrol-2-yl)methanamine
1-(1-Phenyl-1H-pyrrol-2-yl)methanamin [German] [ACD/IUPAC Name]
1-(1-Phenyl-1H-pyrrol-2-yl)methanamine [ACD/IUPAC Name]
1-(1-Phényl-1H-pyrrol-2-yl)méthanamine [French] [ACD/IUPAC Name]
154123-03-2 [RN]
1H-Pyrrole-2-methanamine, 1-phenyl- [ACD/Index Name]
(1-phenylpyrrol-2-yl)methanamine
1-(1-PHENYLPYRROL-2-YL)METHANAMINE
AC1MX863
AGN-PC-0KZOXF
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 311.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.4±20.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 54.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): -1.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 31 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 160.1±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000332  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  4.19e+004
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4716.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -9.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9475
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2431
   Biowin6 (MITI Non-Linear Model):   0.1307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4608
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 11.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.0368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6862 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8133
      Log Koc:  3.910 

 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 = 0.350 (BCF = 2.236)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+008  hours   (8.56E+006 days)
    Half-Life from Model Lake : 2.241E+009  hours   (9.338E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8e-005          1.12         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 637 hr

    Click to predict properties on the Chemicalize site


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