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ChemSpider 2D Image | 2-Chloro-6-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-4-formyl-5-hydroxy-3-methylphenyl acetate | C25H31ClO6

2-Chloro-6-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-4-formyl-5-hydroxy-3-methylphenyl acetate

  • Molecular FormulaC25H31ClO6
  • Average mass462.963 Da
  • Monoisotopic mass462.180908 Da
  • ChemSpider ID9071128

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Chlor-6-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-4-formyl-5-hydroxy-3-methylphenyl-acetat [German] [ACD/IUPAC Name]
2-Chloro-6-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydro-2-furanyl]-3-methyl-2,6-octadien-1-yl}-4-formyl-5-hydroxy-3-methylphenyl acetate [ACD/IUPAC Name]
2-chloro-6-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl}-4-formyl-5-hydroxy-3-methylphenyl acetate
Acétate de 2-chloro-6-{(2E,6E)-7-[(2S)-5,5-diméthyl-4-oxotétrahydro-2-furanyl]-3-méthyl-2,6-octadién-1-yl}-4-formyl-5-hydroxy-3-méthylphényle [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(acetyloxy)-3-chloro-6-hydroxy-2-methyl-5-[(2E,6E)-3-methyl-7-[(2S)-tetrahydro-5,5-dimethyl-4-oxo-2-furanyl]-2,6-octadien-1-yl]- [ACD/Index Name]
Acetic acid 2-chloro-6-[(E)-7-((S)-5,5-dimethyl-4-oxo-tetrahydro-furan-2-yl)-3-methyl-octa-2,6-dienyl]-4-formyl-5-hydroxy-3-methyl-phenyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 313.7±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14997.13
ACD/KOC (pH 5.5): 33749.98
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 5832.73
ACD/KOC (pH 7.4): 13126.16
Polar Surface Area: 90 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 387.8±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-013  (Modified Grain method)
    Subcooled liquid VP: 8.28E-011 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):  0.007347
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5042
   Biowin2 (Non-Linear Model)     :   0.8944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7954  (months      )
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4783
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2415
 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):  1.1E-008 Pa (8.28E-011 mm Hg)
  Log Koa (Koawin est  ): 16.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  272 
       Octanol/air (Koa) model:  3.33E+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 = 236.1606 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  3285
      Log Koc:  3.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.668E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.415  days   
  Kb Half-Life at pH 7:      14.154  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.534 (BCF = 3.42e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+008  hours   (4.604E+006 days)
    Half-Life from Model Lake : 1.206E+009  hours   (5.023E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00259         0.247        1000       
   Water     1.68            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

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