ChemSpider 2D Image | Nitrosomethylundecylamine | C12H26N2O

Nitrosomethylundecylamine

  • Molecular FormulaC12H26N2O
  • Average mass214.348 Da
  • Monoisotopic mass214.204514 Da
  • ChemSpider ID19982222

More details:

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

1-Undecanamine, N-(nitrosomethyl)- [ACD/Index Name]
N-(Nitrosomethyl)-1-undecanamin [German] [ACD/IUPAC Name]
N-(Nitrosomethyl)-1-undecanamine [ACD/IUPAC Name]
N-(Nitrosométhyl)-1-undécanamine [French] [ACD/IUPAC Name]
Nitrosomethylundecylamine
N-nitrosomethylundecylamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.9±22.6 °C
Index of Refraction: 1.470
Molar Refractivity: 64.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 377.60
ACD/KOC (pH 5.5): 1459.56
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2144.81
ACD/KOC (pH 7.4): 8290.48
Polar Surface Area: 41 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 33.0±7.0 dyne/cm
Molar Volume: 231.6±7.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00518  (Modified Grain method)
    Subcooled liquid VP: 0.0125 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):  48.64
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.657 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-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.004E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -1.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9078
   Biowin2 (Non-Linear Model)     :   0.9488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0483  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6517
   Biowin6 (MITI Non-Linear Model):   0.6893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9020
 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):  1.67 Pa (0.0125 mm Hg)
  Log Koa (Koawin est  ): 6.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  7.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-005 
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  6.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0862 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.56E+004
      Log Koc:  4.193 

 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 = 1.805 (BCF = 63.87)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000272 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.645  hours
    Half-Life from Model Lake :      173.4  hours   (7.227 days)

 Removal In Wastewater Treatment:
    Total removal:              61.45  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    56.44  percent
    Total to Air:                4.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           1.54         1000       
   Water     17              360          1000       
   Soil      75.6            720          1000       
   Sediment  7.25            3.24e+003    0          
     Persistence Time: 456 hr

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