ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S,3R,4E)-1,3-dihydroxy-4-octadecen-2-yl]carbamate | C23H45NO4

2-Methyl-2-propanyl [(2S,3R,4E)-1,3-dihydroxy-4-octadecen-2-yl]carbamate

  • Molecular FormulaC23H45NO4
  • Average mass399.608 Da
  • Monoisotopic mass399.334869 Da
  • ChemSpider ID9124603

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,3R,4E)-1,3-Dihydroxy-4-octadécén-2-yl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S,3R,4E)-1,3-dihydroxy-4-octadecen-2-yl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S,3R,4E)-1,3-dihydroxy-4-octadecen-2-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]
116467-63-1 [RN]
203439-77-4 [RN]
609812-03-5 [RN]
N-Boc sphingosine
N-Boc-erythro-sphingosine
tert-butyl N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 536.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±6.0 kJ/mol
    Flash Point: 278.3±30.1 °C
    Index of Refraction: 1.483
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 8.22
    ACD/LogD (pH 5.5): 7.16
    ACD/BCF (pH 5.5): 162369.89
    ACD/KOC (pH 5.5): 186748.20
    ACD/LogD (pH 7.4): 7.16
    ACD/BCF (pH 7.4): 162350.45
    ACD/KOC (pH 7.4): 186725.86
    Polar Surface Area: 79 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 409.9±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-012  (Modified Grain method)
    Subcooled liquid VP: 2.93E-010 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):  0.001248
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30077 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.671E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -8.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8788
   Biowin2 (Non-Linear Model)     :   0.6681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4248
   Biowin6 (MITI Non-Linear Model):   0.3394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0095
 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):  3.91E-008 Pa (2.93E-010 mm Hg)
  Log Koa (Koawin est  ): 16.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.8 
       Octanol/air (Koa) model:  6.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8625 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 118.4625 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.158 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.083 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3206
      Log Koc:  3.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.645 (BCF = 442)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.967E+007  hours   (1.653E+006 days)
    Half-Life from Model Lake : 4.328E+008  hours   (1.803E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0154          1.11         1000       
   Water     1.95            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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