ChemSpider 2D Image | Oleamidopropylamine oxide | C23H46N2O2

Oleamidopropylamine oxide

  • Molecular FormulaC23H46N2O2
  • Average mass382.624 Da
  • Monoisotopic mass382.355927 Da
  • ChemSpider ID4941218
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-N-[3-(Dimethylnitroryl)propyl]-9-octadecenamid [German] [ACD/IUPAC Name]
(9Z)-N-[3-(Dimethylnitroryl)propyl]-9-octadecenamide [ACD/IUPAC Name]
(9Z)-N-[3-(Diméthylnitroryl)propyl]-9-octadécénamide [French] [ACD/IUPAC Name]
25159-40-4 [RN]
9-Octadecenamide, N-[3-(dimethylnitroryl)propyl]-, (9Z)- [ACD/Index Name]
Dimethylaminopropyl oleamide N-oxide
Oleamidopropylamine oxide
9-Octadecenamide, N-(3-(dimethylamino)propyl)-, N-oxide
9-Octadecenamide, N-(3-(dimethyloxidoamino)propyl)-, (9Z)-
Amides, oleic, N-(3-(dimethylamino)propyl), N-oxide
More...

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

H82GM29NMD [DBID]
UNII:H82GM29NMD [DBID]
UNII-H82GM29NMD [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2109.72
ACD/KOC (pH 5.5): 8040.02
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2394.06
ACD/KOC (pH 7.4): 9123.64
Polar Surface Area: 46 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-019  (Modified Grain method)
    Subcooled liquid VP: 3.64E-016 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):  1.281
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017745 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 :   1.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -17.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.8905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5419
   Biowin6 (MITI Non-Linear Model):   0.5020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4312
 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):  4.85E-014 Pa (3.64E-016 mm Hg)
  Log Koa (Koawin est  ): 21.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E+007 
       Octanol/air (Koa) model:  3.85E+008 
   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 = 102.9100 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.5100 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.247 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.161 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    :  1.598E+006
      Log Koc:  6.204 

 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: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.266E+015  hours   (2.611E+014 days)
    Half-Life from Model Lake : 6.836E+016  hours   (2.848E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00619         1.14         1000       
   Water     11.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.23            8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement