ChemSpider 2D Image | N-[(1S)-1-Cyclohexylethyl]-N'-undecyl-1,2-ethanediamine | C21H44N2

N-[(1S)-1-Cyclohexylethyl]-N'-undecyl-1,2-ethanediamine

  • Molecular FormulaC21H44N2
  • Average mass324.587 Da
  • Monoisotopic mass324.350464 Da
  • ChemSpider ID17235604

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,2-Ethanediamine, N1-[(1S)-1-cyclohexylethyl]-N2-undecyl- [ACD/Index Name]
N-[(1S)-1-Cyclohexylethyl]-N'-undecyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-[(1S)-1-Cyclohexylethyl]-N'-undecyl-1,2-ethanediamine [ACD/IUPAC Name]
N-[(1S)-1-Cyclohexyléthyl]-N'-undécyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
[(1S)-1-CYCLOHEXYLETHYL][2-(UNDECYLAMINO)ETHYL]AMINE
627522-45-6 [RN]
N1-[(1S)-1-Cyclohexylethyl]-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: 402.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 237.3±12.9 °C
Index of Refraction: 1.469
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 25.98
ACD/KOC (pH 5.5): 29.24
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 217.82
ACD/KOC (pH 7.4): 245.10
Polar Surface Area: 24 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 374.3±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.04269
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -4.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0091
   Biowin2 (Non-Linear Model)     :   0.9215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4673
   Biowin6 (MITI Non-Linear Model):   0.2196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2992
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 12.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7068 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.438E+006
      Log Koc:  6.158 

 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 = 2.758 (BCF = 573.2)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3880  hours   (161.7 days)
    Half-Life from Model Lake : 4.248E+004  hours   (1770 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0475          1.26         1000       
   Water     3.92            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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