ChemSpider 2D Image | N,N-Dibenzyl-2-methyl-1-phenyl-2-propen-1-amine | C24H25N

N,N-Dibenzyl-2-methyl-1-phenyl-2-propen-1-amine

  • Molecular FormulaC24H25N
  • Average mass327.462 Da
  • Monoisotopic mass327.198700 Da
  • ChemSpider ID2992399

More details:






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

Benzenemethanamine, α-(1-methylethenyl)-N,N-bis(phenylmethyl)- [ACD/Index Name]
N,N-Dibenzyl-2-methyl-1-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
N,N-Dibenzyl-2-methyl-1-phenyl-2-propen-1-amine [ACD/IUPAC Name]
N,N-Dibenzyl-2-méthyl-1-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
N,N-Dibenzyl-2-methyl-1-phenylprop-2-en-1-amine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 424.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 187.0±17.0 °C
Index of Refraction: 1.598
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 7178.88
ACD/KOC (pH 5.5): 12659.55
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34346.46
ACD/KOC (pH 7.4): 60568.14
Polar Surface Area: 3 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 312.6±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  0.2511
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.853E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -5.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7707
   Biowin2 (Non-Linear Model)     :   0.8224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3320
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2239
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.2665 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.721E+006
      Log Koc:  6.758 

 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 = 4.291 (BCF = 1.954e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+004  hours   (1118 days)
    Half-Life from Model Lake : 2.928E+005  hours   (1.22E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.021           1.44         1000       
   Water     2.65            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 2.92e+003 hr




                    

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