ChemSpider 2D Image | N-Methoxy-N-methyloctanamide | C10H21NO2

N-Methoxy-N-methyloctanamide

  • Molecular FormulaC10H21NO2
  • Average mass187.279 Da
  • Monoisotopic mass187.157227 Da
  • ChemSpider ID53251

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

N-Methoxy-N-methyloctanamid [German] [ACD/IUPAC Name]
N-Methoxy-N-methyloctanamide [ACD/IUPAC Name]
N-Méthoxy-N-méthyloctanamide [French] [ACD/IUPAC Name]
Octanamide, N-methoxy-N-methyl- [ACD/Index Name]
[101858-33-7] [RN]
101858-33-7 [RN]
200886-71-1 [RN]
MFCD01711119 [MDL number]
N-Methoxy-N-methyl octanamide
Octanohydroxamic acid, N-methyl-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC162171 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 231.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.8±22.6 °C
    Index of Refraction: 1.440
    Molar Refractivity: 53.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.23
    ACD/KOC (pH 5.5): 1123.31
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.23
    ACD/KOC (pH 7.4): 1123.31
    Polar Surface Area: 30 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 204.3±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00384  (Modified Grain method)
    Subcooled liquid VP: 0.00747 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):  252.4
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  859.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.749E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -5.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7668
   Biowin2 (Non-Linear Model)     :   0.8996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0836  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8466  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4527
   Biowin6 (MITI Non-Linear Model):   0.4389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4356
 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):  0.996 Pa (0.00747 mm Hg)
  Log Koa (Koawin est  ): 8.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-006 
       Octanol/air (Koa) model:  3.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4793 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  987.9
      Log Koc:  2.995 

 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 = 1.377 (BCF = 23.8)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9296  hours   (387.4 days)
    Half-Life from Model Lake : 1.015E+005  hours   (4230 days)

 Removal In Wastewater Treatment:
    Total removal:               3.82  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.56            9.69         1000       
   Water     23.1            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.225           3.24e+003    0          
     Persistence Time: 536 hr

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