ChemSpider 2D Image | N,N'-Ethylenebis(N-Methylbenzylamine) | C18H24N2

N,N'-Ethylenebis(N-Methylbenzylamine)

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID59408

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

1,2-Ethanediamine, N,N'-dimethyl-N,N'-bis(phenylmethyl)-
1,2-Ethanediamine, N1,N2-dimethyl-N1,N2-bis(phenylmethyl)- [ACD/Index Name]
102-18-1 [RN]
203-011-0 [EINECS]
Ethylenediamine, N,N'-dibenzyl-N,N'-dimethyl-
N,N'-Dibenzyl-N,N'-dimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-dimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-diméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N'-Dibenzyl-N,N'-dimethylethane-1,2-diamine
N,N'-DIBENZYL-N,N'-DIMETHYLETHYLENEDIAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 166314 [DBID]
NSC166314 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 348.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 149.5±10.2 °C
Index of Refraction: 1.569
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 12.02
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 106.27
ACD/KOC (pH 7.4): 671.23
Polar Surface Area: 6 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 263.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-006  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  386.8
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.213E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4654
   Biowin2 (Non-Linear Model)     :   0.1611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   2.8943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1856
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9534
 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):  0.00872 Pa (6.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  0.0541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.9602 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.137E+005
      Log Koc:  5.056 

 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 = 1.727 (BCF = 53.28)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.11E+006  hours   (2.546E+005 days)
    Half-Life from Model Lake : 6.665E+007  hours   (2.777E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.000779        1.4          1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.366           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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