ChemSpider 2D Image | BUTYL[(1-PHENYLPYRROL-2-YL)METHYL]AMINE | C15H20N2

BUTYL[(1-PHENYLPYRROL-2-YL)METHYL]AMINE

  • Molecular FormulaC15H20N2
  • Average mass228.333 Da
  • Monoisotopic mass228.162643 Da
  • ChemSpider ID1552070

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

1H-Pyrrole-2-methanamine, N-butyl-1-phenyl- [ACD/Index Name]
Butyl-(1-phenyl-1H-pyrrol-2-ylmethyl)-amine
BUTYL[(1-PHENYL-1H-PYRROL-2-YL)METHYL]AMINE
BUTYL[(1-PHENYLPYRROL-2-YL)METHYL]AMINE
N-[(1-Phenyl-1H-pyrrol-2-yl)methyl]-1-butanamin [German] [ACD/IUPAC Name]
N-[(1-Phenyl-1H-pyrrol-2-yl)methyl]-1-butanamine [ACD/IUPAC Name]
N-[(1-Phényl-1H-pyrrol-2-yl)méthyl]-1-butanamine [French] [ACD/IUPAC Name]
N-[(1-phenyl-1H-pyrrol-2-yl)methyl]butan-1-amine
356586-67-9 [RN]
MFCD00769235 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00311416 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 345.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 162.9±20.9 °C
    Index of Refraction: 1.546
    Molar Refractivity: 73.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.25
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.71
    Polar Surface Area: 17 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 36.7±7.0 dyne/cm
    Molar Volume: 231.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  478.8
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -9.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0292
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0394  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8355  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2248
   Biowin6 (MITI Non-Linear Model):   0.0992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1414
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 12.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.0994 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.012 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.071E+004
      Log Koc:  4.849 

 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 = 1.843 (BCF = 69.61)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.608E+007  hours   (1.92E+006 days)
    Half-Life from Model Lake : 5.027E+008  hours   (2.095E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000336        0.9          1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.488           3.24e+003    0          
     Persistence Time: 779 hr

    Click to predict properties on the Chemicalize site


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