ChemSpider 2D Image | {(1R,2S,3S,4S)-3-[(Methoxymethoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl}methyl octadecylcarbamate | C29H53NO5

{(1R,2S,3S,4S)-3-[(Methoxymethoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl}methyl octadecylcarbamate

  • Molecular FormulaC29H53NO5
  • Average mass495.735 Da
  • Monoisotopic mass495.392365 Da
  • ChemSpider ID8656337

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{(1R,2S,3S,4S)-3-[(Methoxymethoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl}methyl octadecylcarbamate [ACD/IUPAC Name]
{(1R,2S,3S,4S)-3-[(Methoxymethoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl}methyl-octadecylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-octadecyl-, [(1R,2S,3S,4S)-3-[(methoxymethoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl ester [ACD/Index Name]
Octadécylcarbamate de {(1R,2S,3S,4S)-3-[(méthoxyméthoxy)méthyl]-7-oxabicyclo[2.2.1]hept-5-én-2-yl}méthyle [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 575.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.9±27.3 °C
Index of Refraction: 1.478
Molar Refractivity: 142.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 8.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1304924.38
ACD/LogD (pH 7.4): 8.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1304917.13
Polar Surface Area: 66 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 503.3±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) =  8.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-011  (Modified Grain method)
    Subcooled liquid VP: 6.22E-009 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):  5.294e-005
       log Kow used: 8.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1007e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.111E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.38  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3426
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2495
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1180
 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):  8.29E-007 Pa (6.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  1.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8072 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.202E+004
      Log Koc:  4.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.227E-006  L/mol-sec
  Kb Half-Life at pH 8:    9862.612  years  
  Kb Half-Life at pH 7: 9.863E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.416 (BCF = 26.08)
       log Kow used: 8.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+008  hours   (5.325E+006 days)
    Half-Life from Model Lake : 1.394E+009  hours   (5.809E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00446         0.816        1000       
   Water     1.71            900          1000       
   Soil      35.9            1.8e+003     1000       
   Sediment  62.4            8.1e+003     0          
     Persistence Time: 3.67e+003 hr

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