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ChemSpider 2D Image | (2R,3S)-N,N-Dimethyl-3-palmitoyl-2-oxiranecarboxamide | C21H39NO3

(2R,3S)-N,N-Dimethyl-3-palmitoyl-2-oxiranecarboxamide

  • Molecular FormulaC21H39NO3
  • Average mass353.539 Da
  • Monoisotopic mass353.292999 Da
  • ChemSpider ID8721414
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-3-hexadecanoyl-N,N-dimethyloxirane-2-carboxamide
(2R,3S)-N,N-Dimethyl-3-palmitoyl-2-oxirancarboxamid [German] [ACD/IUPAC Name]
(2R,3S)-N,N-Dimethyl-3-palmitoyl-2-oxiranecarboxamide [ACD/IUPAC Name]
(2R,3S)-N,N-Diméthyl-3-palmitoyl-2-oxiranecarboxamide [French] [ACD/IUPAC Name]
2-Oxiranecarboxamide, N,N-dimethyl-3-(1-oxohexadecyl)-, (2R,3S)- [ACD/Index Name]
(2R,3S)-3-Hexadecanoyl-oxirane-2-carboxylic acid dimethylamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.6±28.7 °C
Index of Refraction: 1.478
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13980.56
ACD/KOC (pH 5.5): 32281.53
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13980.56
ACD/KOC (pH 7.4): 32281.53
Polar Surface Area: 50 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 361.6±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-008  (Modified Grain method)
    Subcooled liquid VP: 9.88E-007 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):  0.02529
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.567E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5573
   Biowin2 (Non-Linear Model)     :   0.2044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6241
   Biowin6 (MITI Non-Linear Model):   0.4362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4946
 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):  0.000132 Pa (9.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  74.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7014 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2965
      Log Koc:  3.472 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.479E-009  L/mol-sec
  Ka Half-Life at pH 7: 3.390E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.640 (BCF = 436.3)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.012E+006  hours   (2.922E+005 days)
    Half-Life from Model Lake : 7.649E+007  hours   (3.187E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00118         6.47         1000       
   Water     2.53            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  52.7            8.1e+003     0          
     Persistence Time: 3.65e+003 hr




                    

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