ChemSpider 2D Image | N-(3-Methylbenzyl)-N'-undecyl-1,2-ethanediamine | C21H38N2

N-(3-Methylbenzyl)-N'-undecyl-1,2-ethanediamine

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID17235328

More details:

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

1,2-Ethanediamine, N1-[(3-methylphenyl)methyl]-N2-undecyl- [ACD/Index Name]
N-(3-Methylbenzyl)-N'-undecyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(3-Methylbenzyl)-N'-undecyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(3-Méthylbenzyl)-N'-undécyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
[(3-METHYLPHENYL)METHYL][2-(UNDECYLAMINO)ETHYL]AMINE
1,2-ETHANEDIAMINE, N-[(3-METHYLPHENYL)METHYL]-N'-UNDECYL-
627519-88-4 [RN]
N1-[(3-Methylphenyl)methyl]-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: 430.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 238.4±14.9 °C
Index of Refraction: 1.496
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 22.80
ACD/KOC (pH 5.5): 29.78
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 233.95
ACD/KOC (pH 7.4): 305.56
Polar Surface Area: 24 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 354.2±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-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):  0.2849
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.620E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -6.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0667
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4431
   Biowin6 (MITI Non-Linear Model):   0.1973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3444
 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  ): 12.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  2.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.1433 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 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    :  1.408E+006
      Log Koc:  6.149 

 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 = 2.789 (BCF = 615.5)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+005  hours   (5759 days)
    Half-Life from Model Lake : 1.508E+006  hours   (6.284E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0327          1.34         1000       
   Water     4.81            360          1000       
   Soil      36.7            720          1000       
   Sediment  58.5            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement