ChemSpider 2D Image | Oudemansin A | C17H22O4

Oudemansin A

  • Molecular FormulaC17H22O4
  • Average mass290.354 Da
  • Monoisotopic mass290.151794 Da
  • ChemSpider ID4943167
  • 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

(-)-Oudemansin A
(2E,3S,4S,5E)-4-Méthoxy-2-(méthoxyméthylène)-3-méthyl-6-phényl-5-hexénoate de méthyle [French] [ACD/IUPAC Name]
5-Hexenoic acid, 4-methoxy-2-(methoxymethylene)-3-methyl-6-phenyl-, methyl ester, (2E,3S,4S,5E)- [ACD/Index Name]
Methyl (2E,3S,4S,5E)-4-methoxy-2-(methoxymethylene)-3-methyl-6-phenyl-5-hexenoate [ACD/IUPAC Name]
Methyl-(2E,3S,4S,5E)-4-methoxy-2-(methoxymethylen)-3-methyl-6-phenyl-5-hexenoat [German] [ACD/IUPAC Name]
Oudemansin A
5-Hexenoic acid, 4-methoxy-2-(methoxymethylene)-3-methyl-6-phenyl-, methyl ester, (2E,3R*,4R*,5E)-(-)-
5-Hexenoic acid, 4-methoxy-2-(methoxymethylene)-3-methyl-6-phenyl-, methyl ester, (S-(R*,R*-(E,E)))-
73341-71-6 [RN]
Oudemansin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 410.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 179.1±28.8 °C
Index of Refraction: 1.530
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.59
ACD/KOC (pH 5.5): 1100.40
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.59
ACD/KOC (pH 7.4): 1100.40
Polar Surface Area: 45 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 272.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  40.17
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  656.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.929E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2169
   Biowin2 (Non-Linear Model)     :   0.1096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1549
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6361
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 9.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.000352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.0274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7588 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 124.3588 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.099 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.032 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.512499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    19.337500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.198 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.422 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.4
      Log Koc:  2.174 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.591 (BCF = 39.02)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.121E+004  hours   (2550 days)
    Half-Life from Model Lake : 6.679E+005  hours   (2.783E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0364          1.1          1000       
   Water     17.7            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.386           8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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