ChemSpider 2D Image | NN-Dimethyloctanamide | C10H21NO

NN-Dimethyloctanamide

  • Molecular FormulaC10H21NO
  • Average mass171.280 Da
  • Monoisotopic mass171.162308 Da
  • ChemSpider ID13603

More details:

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

1118-92-9 [RN]
214-272-5 [EINECS]
N,N-Dimethyloctanamid [German] [ACD/IUPAC Name]
N,N-Dimethyloctanamide [ACD/IUPAC Name]
N,N-Diméthyloctanamide [French] [ACD/IUPAC Name]
NN-Dimethylcaprylamide
NN-Dimethyloctanamide
Octanamide, N,N-dimethyl- [ACD/Index Name]
"N,N-DIMETHYLOCTANAMIDE"
"OCTANAMIDE, N,N-DIMETHYL-"
More...

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

QO63R4XJMK [DBID]
AI3-26660 [DBID]
BRN 1754903 [DBID]
UNII:QO63R4XJMK [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: 233.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 87.7±9.6 °C
Index of Refraction: 1.440
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 90.00
ACD/KOC (pH 5.5): 871.85
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 90.00
ACD/KOC (pH 7.4): 871.85
Polar Surface Area: 20 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 198.0±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0134  (Modified Grain method)
    Subcooled liquid VP: 0.0183 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):  479.2
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.302E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0648  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6269
   Biowin6 (MITI Non-Linear Model):   0.7506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1323
 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):  2.44 Pa (0.0183 mm Hg)
  Log Koa (Koawin est  ): 7.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  5.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-005 
       Mackay model           :  9.84E-005 
       Octanol/air (Koa) model:  0.00047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0125 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  384.1
      Log Koc:  2.584 

 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 = 1.195 (BCF = 15.68)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2599  hours   (108.3 days)
    Half-Life from Model Lake : 2.846E+004  hours   (1186 days)

 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.775           9.5          1000       
   Water     26.4            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 473 hr

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