ChemSpider 2D Image | N-(2-Phenylethyl)-N'-undecyl-1,2-ethanediamine | C21H38N2

N-(2-Phenylethyl)-N'-undecyl-1,2-ethanediamine

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID17235452

More details:

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

1,2-Ethanediamine, N1-(2-phenylethyl)-N2-undecyl- [ACD/Index Name]
N-(2-Phenylethyl)-N'-undecyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Phenylethyl)-N'-undecyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(2-Phényléthyl)-N'-undécyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
(2-PHENYLETHYL)[2-(UNDECYLAMINO)ETHYL]AMINE
1,2-ETHANEDIAMINE, N-(2-PHENYLETHYL)-N'-UNDECYL-
627521-02-2 [RN]
N1-(2-Phenylethyl)-N2-undecylethane-1,2-diamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 435.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 243.1±13.6 °C
Index of Refraction: 1.494
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 13.11
ACD/KOC (pH 5.5): 18.09
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 153.09
ACD/KOC (pH 7.4): 211.20
Polar Surface Area: 24 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 354.5±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-007  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  0.4929
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-009  atm-m3/mole
   Group Method:   7.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.614E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -6.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1947
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4592
   Biowin6 (MITI Non-Linear Model):   0.2386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7505
 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):  0.000889 Pa (6.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3505 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.604E+006
      Log Koc:  6.205 

 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 = 2.575 (BCF = 375.4)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.382E+006  hours   (5.759E+004 days)
    Half-Life from Model Lake : 1.508E+007  hours   (6.283E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.00741         1.37         1000       
   Water     5.27            360          1000       
   Soil      45.4            720          1000       
   Sediment  49.3            3.24e+003    0          
     Persistence Time: 1.34e+003 hr

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