ChemSpider 2D Image | benzyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine | C13H16N2

benzyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine

  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID1661265

More details:

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

1H-Pyrrole-2-methanamine, 1-methyl-N-(phenylmethyl)- [ACD/Index Name]
73325-58-3 [RN]
benzyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
N-Benzyl-1-(1-methyl-1H-pyrrol-2-yl)methanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(1-methyl-1H-pyrrol-2-yl)methanamine [ACD/IUPAC Name]
N-Benzyl-1-(1-méthyl-1H-pyrrol-2-yl)méthanamine [French] [ACD/IUPAC Name]
[(1-methylpyrrol-2-yl)methyl]benzylamine
[73325-58-3] [RN]
AC1M3ZOX
AGN-PC-0KDLPW
More...

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

AN-465/42767049 [DBID]
BAS 10796078 [DBID]
MFCD05740126 [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: 320.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.4±22.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 64.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.54
    Polar Surface Area: 17 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 199.5±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000207  (Modified Grain method)
    Subcooled liquid VP: 0.000861 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):  4638
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1124.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -6.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9341
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1043
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3739
 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):  0.115 Pa (0.000861 mm Hg)
  Log Koa (Koawin est  ): 9.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-005 
       Octanol/air (Koa) model:  0.000323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000943 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.0252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.5084 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.454 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.944E+004
      Log Koc:  4.289 

 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 = 1.086 (BCF = 12.2)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+005  hours   (8875 days)
    Half-Life from Model Lake : 2.324E+006  hours   (9.683E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.0416          0.915        1000       
   Water     23.5            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 574 hr

    Click to predict properties on the Chemicalize site


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