ChemSpider 2D Image | N-Benzyl-3-methyl-N-{[1-(3-methylbenzyl)-1H-pyrrol-2-yl]methyl}-1-butanamine | C25H32N2

N-Benzyl-3-methyl-N-{[1-(3-methylbenzyl)-1H-pyrrol-2-yl]methyl}-1-butanamine

  • Molecular FormulaC25H32N2
  • Average mass360.535 Da
  • Monoisotopic mass360.256561 Da
  • ChemSpider ID5737673

More details:

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

1H-Pyrrole-2-methanamine, N-(3-methylbutyl)-1-[(3-methylphenyl)methyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-methyl-N-{[1-(3-methylbenzyl)-1H-pyrrol-2-yl]methyl}-1-butanamin [German] [ACD/IUPAC Name]
N-Benzyl-3-methyl-N-{[1-(3-methylbenzyl)-1H-pyrrol-2-yl]methyl}-1-butanamine [ACD/IUPAC Name]
N-Benzyl-3-méthyl-N-{[1-(3-méthylbenzyl)-1H-pyrrol-2-yl]méthyl}-1-butanamine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 466.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±25.9 °C
Index of Refraction: 1.551
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 26.22
ACD/KOC (pH 5.5): 58.66
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1038.16
ACD/KOC (pH 7.4): 2322.47
Polar Surface Area: 8 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 368.3±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 3.86E-007 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):  0.1081
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.784E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -7.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5534
   Biowin2 (Non-Linear Model)     :   0.1237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0948  (months      )
   Biowin4 (Primary Survey Model) :   2.9759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4233
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8325
 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):  5.15E-005 Pa (3.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.678 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.2602 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.734 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+007
      Log Koc:  7.215 

 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 = 4.441 (BCF = 2.763e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.691E+005  hours   (1.955E+004 days)
    Half-Life from Model Lake : 5.117E+006  hours   (2.132E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00618         0.858        1000       
   Water     1.67            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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