ChemSpider 2D Image | N-(3-(Dimethylamino)propyl)dodecanamide N-oxide | C17H36N2O2

N-(3-(Dimethylamino)propyl)dodecanamide N-oxide

  • Molecular FormulaC17H36N2O2
  • Average mass300.480 Da
  • Monoisotopic mass300.277679 Da
  • ChemSpider ID19973732

More details:

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

1-{[3-(Dimethylamino)propyl](oxido)-λ5-azanyl}-1-dodecanon [German] [ACD/IUPAC Name]
1-{[3-(Dimethylamino)propyl](oxido)-λ5-azanyl}-1-dodecanone [ACD/IUPAC Name]
1-{[3-(Dimethylamino)propyl](oxido)-λ5-azanyl}dodecan-1-one
1-{[3-(Diméthylamino)propyl](oxydo)-λ5-azanyl}-1-dodécanone [French] [ACD/IUPAC Name]
1-Dodecanone, 1-[[3-(dimethylamino)propyl]oxidoamino]- [ACD/Index Name]
263-218-7 [EINECS]
Dodecanamide, N-(3-(dimethylamino)propyl)-, N-oxide
N-(3-(Dimethylamino)propyl)dodecanamide N-oxide
N-(3-(Dimethylamino)propyl)dodecanamide-N-oxide
3-Dodecylamido-N,N?-dimethylpropylamineoxide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.474
    Molar Refractivity: 90.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 37 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 33.2±7.0 dyne/cm
    Molar Volume: 319.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-009  (Modified Grain method)
    Subcooled liquid VP: 5.24E-008 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):  4.462
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -10.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5077
   Biowin2 (Non-Linear Model)     :   0.1628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3770
   Biowin6 (MITI Non-Linear Model):   0.2064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4573
 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):  6.99E-006 Pa (5.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  86.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8863 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.702E+004
      Log Koc:  4.672 

 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 = 1.399 (BCF = 25.04)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+009  hours   (5.785E+007 days)
    Half-Life from Model Lake : 1.515E+010  hours   (6.311E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000104        2.2          1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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