ChemSpider 2D Image | Benzathine | C16H20N2


  • Molecular FormulaC16H20N2
  • Average mass240.343 Da
  • Monoisotopic mass240.162643 Da
  • ChemSpider ID8463

More details:

Featured data source

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

1,2-Ethanediamine, N1,N2-bis(phenylmethyl)- [ACD/Index Name]
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-
Benzathine [Wiki]
N,N'-Dibenzyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Dibenzyl-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Dibenzyl-1,2-éthanediamine [French] [ACD/IUPAC Name]

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

AI3-04975 [DBID]
AI3-23851 [DBID]
AIDS335173 [DBID]
AIDS-335173 [DBID]
BRN 0786668 [DBID]
c0647 [DBID]
CHEBI:25979 [DBID]
NCGC00090854-01 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 220.5±14.1 °C
Index of Refraction: 1.571
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 13.28
Polar Surface Area: 24 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 233.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-005  (Modified Grain method)
    MP  (exp database):  26 deg C
    Subcooled liquid VP: 7.45E-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):  1272
       log Kow used: 2.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3930 mg/L (24 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2064.7 mg/L
    Wat Sol (Exper. database match) =  3930.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -8.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1970
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1333
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7100
 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):  0.00993 Pa (7.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.0993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.4306 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.678E+004
      Log Koc:  4.885 

 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 = 1.401 (BCF = 25.2)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.793E+007  hours   (1.164E+006 days)
    Half-Life from Model Lake : 3.047E+008  hours   (1.269E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000578        1.47         1000       
   Water     17.7            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.181           3.24e+003    0          
     Persistence Time: 763 hr


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