ChemSpider 2D Image | N-Methyl-2-undecanamine | C12H27N

N-Methyl-2-undecanamine

  • Molecular FormulaC12H27N
  • Average mass185.350 Da
  • Monoisotopic mass185.214355 Da
  • ChemSpider ID98335

More details:

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

2-Undecanamine, N-methyl- [ACD/Index Name]
N-Methyl-2-undecanamin [German] [ACD/IUPAC Name]
N-Methyl-2-undecanamine [ACD/IUPAC Name]
N-Méthyl-2-undécanamine [French] [ACD/IUPAC Name]
270-408-3 [EINECS]
68439-58-7 [RN]
METHYL(UNDECAN-2-YL)AMINE
MFCD12784428

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

Density: 0.8±0.1 g/cm3
Boiling Point: 233.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 79.0±9.3 °C
Index of Refraction: 1.432
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 6.95
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 10.27
Polar Surface Area: 12 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 235.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0787  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.8
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -1.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9216
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5399
   Biowin6 (MITI Non-Linear Model):   0.5707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4990
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.89 Pa (0.0742 mm Hg)
  Log Koa (Koawin est  ): 6.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-007 
       Octanol/air (Koa) model:  9.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  7.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8312 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5360
      Log Koc:  3.729 

 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 = 1.892 (BCF = 77.98)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000283 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.206  hours
    Half-Life from Model Lake :        160  hours   (6.668 days)

 Removal In Wastewater Treatment:
    Total removal:              66.37  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    61.86  percent
    Total to Air:                3.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.34            2.62         1000       
   Water     16.5            360          1000       
   Soil      74.2            720          1000       
   Sediment  8.98            3.24e+003    0          
     Persistence Time: 465 hr

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