ChemSpider 2D Image | (3R,4S,6R)-4-[(2S,3R)-2-Methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl (2E)-3-(4-chlorophenyl)acrylate | C24H29ClO4

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

  • Molecular FormulaC24H29ClO4
  • Average mass416.938 Da
  • Monoisotopic mass416.175446 Da
  • ChemSpider ID7998984

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E)-3-(4-Chlorophényl)acrylate de (3R,4S,6R)-4-[(2S,3R)-2-méthyl-3-(3-méthyl-2-butén-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yle [French] [ACD/IUPAC Name]
(3R,4S,6R)-4-[(2S,3R)-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,6R)-4-[(2S,3R)-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,6R)-4-[(2S,3R)-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: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 176.6±29.1 °C
Index of Refraction: 1.577
Molar Refractivity: 113.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2842.80
ACD/KOC (pH 5.5): 10322.54
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2842.80
ACD/KOC (pH 7.4): 10322.54
Polar Surface Area: 51 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 342.9±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  0.00783
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-010  atm-m3/mole
   Group Method:   1.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.272E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -7.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5218
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7698  (months      )
   Biowin4 (Primary Survey Model) :   2.9834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1781
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7540
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  44.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0181 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.6781 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.844 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.830 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): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.337E+004
      Log Koc:  4.126 

 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 = 4.247 (BCF = 1.767e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.377E+006  hours   (1.407E+005 days)
    Half-Life from Model Lake : 3.684E+007  hours   (1.535E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00245         0.456        1000       
   Water     1.87            1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  58.7            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

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