ChemSpider 2D Image | N~1~,N~1~-Dibenzyl-N~2~,N~2~-dimethyl-1,2-propanediamine | C19H26N2

N1,N1-Dibenzyl-N2,N2-dimethyl-1,2-propanediamine

  • Molecular FormulaC19H26N2
  • Average mass282.423 Da
  • Monoisotopic mass282.209595 Da
  • ChemSpider ID153554

More details:

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

1,2-Propanediamine, N2,N2-dimethyl-N1,N1-bis(phenylmethyl)- [ACD/Index Name]
N1,N1-Dibenzyl-N2,N2-dimethyl-1,2-propandiamin [German] [ACD/IUPAC Name]
N1,N1-Dibenzyl-N2,N2-dimethyl-1,2-propanediamine [ACD/IUPAC Name]
N1,N1-Dibenzyl-N2,N2-diméthyl-1,2-propanediamine [French] [ACD/IUPAC Name]
N1,N1-Dibenzyl-N2,N2-dimethylpropane-1,2-diamine
1,2-Prepanediamine, N2,N2-dimethyl-N1,N1-bis(phenylmethyl)-
68156-60-5 [RN]
N,N-dibenzyl-N',N'-dimethyl-1,2-propanediamine
N,N-DIBENZYL-N,N-DIMETHYL-PROPANE-1,2-DIAMINE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 154.6±10.2 °C
Index of Refraction: 1.561
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 6.40
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 49.53
ACD/KOC (pH 7.4): 267.61
Polar Surface Area: 6 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 280.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-006  (Modified Grain method)
    Subcooled liquid VP: 5.07E-005 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):  141.5
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -8.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4587
   Biowin2 (Non-Linear Model)     :   0.1359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1095  (months      )
   Biowin4 (Primary Survey Model) :   2.8740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3270
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2248
 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):  0.00676 Pa (5.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.6351 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.879E+005
      Log Koc:  5.274 

 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 = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.73E+006  hours   (1.971E+005 days)
    Half-Life from Model Lake : 5.161E+007  hours   (2.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.000989        1.32         1000       
   Water     9.21            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.946           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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