ChemSpider 2D Image | Oleamine oxide | C20H41NO

Oleamine oxide

  • Molecular FormulaC20H41NO
  • Average mass311.546 Da
  • Monoisotopic mass311.318817 Da
  • ChemSpider ID4940537

  • Double-bond stereo - Double-bond stereo

More details:

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

9-Octadecen-1-amine, N,N-dimethyl-, N-oxide, (9Z)-
9-Octadecen-1-amine, N,N-dimethyl-, N-oxide, (Z)-
Amine oxide, dimethyl[(9Z)-9-octadecen-1-yl]- [ACD/Index Name]
Dimethyl[(9Z)-9-octadecen-1-yl]amine oxide [ACD/IUPAC Name]
Dimethyl[(9Z)-9-octadecen-1-yl]aminoxid [German] [ACD/IUPAC Name]
Dimethyl[(9Z)-octadec-9-en-1-yl]amine oxide
Dimethyloleylamine oxide
N,N-Dimethyloleylamine oxide
Oleamine oxide
Oxyde de diméthyl[(9Z)-9-octadécén-1-yl]amine [French] [ACD/IUPAC Name]
More...

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

MV4MNS120P [DBID]
UNII:MV4MNS120P [DBID]
UNII-MV4MNS120P [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 11845.82
ACD/KOC (pH 5.5): 27255.75
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14121.01
ACD/KOC (pH 7.4): 32490.68
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-014  (Modified Grain method)
    Subcooled liquid VP: 5.11E-012 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):  0.4466
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -10.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7072
   Biowin2 (Non-Linear Model)     :   0.6020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5279
   Biowin6 (MITI Non-Linear Model):   0.5781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0847
 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):  6.81E-010 Pa (5.11E-012 mm Hg)
  Log Koa (Koawin est  ): 15.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E+003 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7709 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.3709 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.446 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.347E+005
      Log Koc:  5.866 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+009  hours   (1.042E+008 days)
    Half-Life from Model Lake : 2.728E+010  hours   (1.136E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0849          1.22         1000       
   Water     16.5            360          1000       
   Soil      59.6            720          1000       
   Sediment  23.8            3.24e+003    0          
     Persistence Time: 624 hr

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