ChemSpider 2D Image | N-Benzyl-N-(3-buten-1-yl)-3-buten-1-amine | C15H21N

N-Benzyl-N-(3-buten-1-yl)-3-buten-1-amine

  • Molecular FormulaC15H21N
  • Average mass215.334 Da
  • Monoisotopic mass215.167404 Da
  • ChemSpider ID8879244

More details:

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

Benzenemethanamine, N,N-di-3-buten-1-yl- [ACD/Index Name]
N-Benzyl-N-(3-buten-1-yl)-3-buten-1-amin [German] [ACD/IUPAC Name]
N-Benzyl-N-(3-buten-1-yl)-3-buten-1-amine [ACD/IUPAC Name]
N-Benzyl-N-(3-butén-1-yl)-3-butén-1-amine [French] [ACD/IUPAC Name]
[132365-02-7] [RN]
132365-02-7 [RN]
BENZYLBIS(BUT-3-EN-1-YL)AMINE
MFCD28098642
N-Benzyl-N-(but-3-en-1-yl)but-3-en-1-amine
N-benzyl-N-(but-3-enyl)-but-3-en-1-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 280.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 112.9±21.2 °C
    Index of Refraction: 1.519
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.40
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 38.01
    ACD/KOC (pH 7.4): 227.08
    Polar Surface Area: 3 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 235.2±3.0 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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)
    Subcooled liquid VP: 0.00271 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):  62.31
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.367E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -3.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5679
   Biowin2 (Non-Linear Model)     :   0.3839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2069
   Biowin6 (MITI Non-Linear Model):   0.1029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8423
 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):  0.361 Pa (0.00271 mm Hg)
  Log Koa (Koawin est  ): 7.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-006 
       Octanol/air (Koa) model:  1.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0003 
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.00141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7970 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.705E+004
      Log Koc:  4.432 

 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 = 2.704 (BCF = 505.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      97.39  hours   (4.058 days)
    Half-Life from Model Lake :       1185  hours   (49.39 days)

 Removal In Wastewater Treatment:
    Total removal:              51.92  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.20  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0618          1.44         1000       
   Water     15.2            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  9.48            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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