ChemSpider 2D Image | 3-{4-[(2R)-2,3-Dihydroxypropoxy]-3-ethyl-5-methylphenyl}-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl]-1-propanone | C26H34O4S

3-{4-[(2R)-2,3-Dihydroxypropoxy]-3-ethyl-5-methylphenyl}-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl]-1-propanone

  • Molecular FormulaC26H34O4S
  • Average mass442.611 Da
  • Monoisotopic mass442.217773 Da
  • ChemSpider ID9677949

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Propanone, 3-[4-[(2R)-2,3-dihydroxypropoxy]-3-ethyl-5-methylphenyl]-1-[(3bS,4aR)-3b,4,4a,5-tetrahydro-3,4,4-trimethylcyclopropa[3,4]cyclopenta[1,2-c]thien-1-yl]- [ACD/Index Name]
3-{4-[(2R)-2,3-Dihydroxypropoxy]-3-ethyl-5-methylphenyl}-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl]-1-propanon [German] [ACD/IUPAC Name]
3-{4-[(2R)-2,3-Dihydroxypropoxy]-3-ethyl-5-methylphenyl}-1-[(3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl]-1-propanone [ACD/IUPAC Name]
3-{4-[(2R)-2,3-Dihydroxypropoxy]-3-éthyl-5-méthylphényl}-1-[(3bS,4aR)-3,4,4-triméthyl-3b,4,4a,5-tétrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophén-1-yl]-1-propanone [French] [ACD/IUPAC 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: 636.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 338.7±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23198.98
ACD/KOC (pH 5.5): 46386.12
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23198.96
ACD/KOC (pH 7.4): 46386.07
Polar Surface Area: 95 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 371.7±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.86E-013 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):  0.00103
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1371
   Biowin2 (Non-Linear Model)     :   0.9237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7992  (months      )
   Biowin4 (Primary Survey Model) :   2.9583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1320
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1148
 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):  6.48E-011 Pa (4.86E-013 mm Hg)
  Log Koa (Koawin est  ): 18.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E+004 
       Octanol/air (Koa) model:  1.07E+006 
   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 =  71.1735 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3171
      Log Koc:  3.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.953 (BCF = 896.5)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+010  hours   (4.935E+008 days)
    Half-Life from Model Lake : 1.292E+011  hours   (5.384E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0286          3.61         1000       
   Water     1.44            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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