ChemSpider 2D Image | N,N'-Bis(1-phenylethyl)-1,2-ethanediamine | C18H24N2

N,N'-Bis(1-phenylethyl)-1,2-ethanediamine

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID21260

More details:

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

1,2-Ethanediamine, N1,N2-bis(1-phenylethyl)- [ACD/Index Name]
Ethylenediamine, N,N'-bis(α-methylbenzyl)-
N,N'-Bis(1-phenylethyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(1-phenylethyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Bis(1-phényléthyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N'-Bis(1-phenylethyl)ethane-1,2-diamine
N,N'-Bis(α-methylbenzyl)-ethylenediamine
N,N'-Di(α-methylbenzyl)ethylenediamine
1, 2-Ethanediamine, N,N'-bis (1-phenylethyl)-
1,2-Ethanediamine, N,N'-bis(1-phenylethyl)-
More...

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

AIDS060615 [DBID]
AIDS-060615 [DBID]
AIDS060836 [DBID]
AIDS-060836 [DBID]
F 197 [DBID]
NSC 6133 [DBID]
NSC6133 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 382.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 217.2±14.1 °C
Index of Refraction: 1.555
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 14.94
Polar Surface Area: 24 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 268.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-006  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  171.8
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  546.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -8.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1836
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6317
 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):  0.00597 Pa (4.48E-005 mm Hg)
  Log Koa (Koawin est  ): 12.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000502 
       Octanol/air (Koa) model:  0.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.0385 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.099E+005
      Log Koc:  5.322 

 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 = 2.044 (BCF = 110.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+007  hours   (6.975E+005 days)
    Half-Life from Model Lake : 1.826E+008  hours   (7.609E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000429        1.33         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.966           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement