ChemSpider 2D Image | (3R,4S,5S,6R)-5-Methoxy-4-[(2S,3S)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl (2E)-3-(4-chlorophenyl)acrylate | C25H31ClO5

(3R,4S,5S,6R)-5-Methoxy-4-[(2S,3S)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl (2E)-3-(4-chlorophenyl)acrylate

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID8087106
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2E)-3-(4-Chlorophényl)acrylate de (3R,4S,5S,6R)-5-méthoxy-4-[(2S,3S)-2-méthyl-3-(3-méthyl-2-butén-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yle [French] [ACD/IUPAC Name]
(3R,4S,5S,6R)-5-Methoxy-4-[(2S,3S)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl (2E)-3-(4-chlorophenyl)acrylate [ACD/IUPAC Name]
(3R,4S,5S,6R)-5-Methoxy-4-[(2S,3S)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl-(2E)-3-(4-chlorphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-chlorophenyl)-, (3R,4S,5S,6R)-5-methoxy-4-[(2S,3S)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 177.4±29.1 °C
Index of Refraction: 1.570
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2115.20
ACD/KOC (pH 5.5): 8353.78
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2115.20
ACD/KOC (pH 7.4): 8353.78
Polar Surface Area: 61 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 365.7±5.0 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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-010  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  0.02642
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-012  atm-m3/mole
   Group Method:   3.30E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.133E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -9.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8834
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6948  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9314
 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):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.3383 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 171.9983 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.746 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.624 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.610 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2373
      Log Koc:  3.375 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.826E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.773  years  
  Kb Half-Life at pH 7:      77.731  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.940E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.132  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.601 (BCF = 3992)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.983E+008  hours   (1.243E+007 days)
    Half-Life from Model Lake : 3.254E+009  hours   (1.356E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       8.25e-005       0.442        1000       
   Water     1.83            4.32e+003    1000       
   Soil      68.4            8.64e+003    1000       
   Sediment  29.8            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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