ChemSpider 2D Image | CAPRIC DIETHANOLAMIDE | C14H29NO3

CAPRIC DIETHANOLAMIDE

  • Molecular FormulaC14H29NO3
  • Average mass259.385 Da
  • Monoisotopic mass259.214752 Da
  • ChemSpider ID55035

More details:

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

136-26-5 [RN]
205-234-9 [EINECS]
Capric acid diethanolamide
CAPRIC DIETHANOLAMIDE
Decanamide, N,N-bis(2-hydroxyethyl)- [ACD/Index Name]
N,N-Bis(2-hydroxyethyl)decan-1-amide
N,N-Bis(2-hydroxyethyl)decanamid [German] [ACD/IUPAC Name]
N,N-Bis(2-hydroxyethyl)decanamide [ACD/IUPAC Name]
N,N-Bis(2-hydroxyéthyl)décanamide [French] [ACD/IUPAC Name]
2CV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SHH19DQ1DH [DBID]
BRN 1785093 [DBID]
UNII:SHH19DQ1DH [DBID]
UNII-SHH19DQ1DH [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 417.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±6.0 kJ/mol
    Flash Point: 206.5±24.6 °C
    Index of Refraction: 1.481
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 180.50
    ACD/KOC (pH 5.5): 1434.83
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 180.50
    ACD/KOC (pH 7.4): 1434.83
    Polar Surface Area: 61 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 259.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  497.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6635.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2601
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1900  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2069  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9828
   Biowin6 (MITI Non-Linear Model):   0.9571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4483
 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):  6.17E-006 Pa (4.63E-008 mm Hg)
  Log Koa (Koawin est  ): 12.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4654 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.18
      Log Koc:  1.181 

 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 = 0.765 (BCF = 5.823)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.666E+008  hours   (3.194E+007 days)
    Half-Life from Model Lake : 8.363E+009  hours   (3.485E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.000524        5.52         1000       
   Water     24              360          1000       
   Soil      76              720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 698 hr

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