ChemSpider 2D Image | (4aR,5aR,6aS,7aR)-6,6,7a-Trimethylhexahydro-4aH-cyclopropa[g][1,4]benzoxathiin-2(3H)-one | C12H18O2S

(4aR,5aR,6aS,7aR)-6,6,7a-Trimethylhexahydro-4aH-cyclopropa[g][1,4]benzoxathiin-2(3H)-one

  • Molecular FormulaC12H18O2S
  • Average mass226.335 Da
  • Monoisotopic mass226.102753 Da
  • ChemSpider ID809909

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,5aR,6aS,7aR)-6,6,7a-Trimethylhexahydro-4aH-cyclopropa[g][1,4]benzoxathiin-2(3H)-on [German] [ACD/IUPAC Name]
(4aR,5aR,6aS,7aR)-6,6,7a-Trimethylhexahydro-4aH-cyclopropa[g][1,4]benzoxathiin-2(3H)-one [ACD/IUPAC Name]
(4aR,5aR,6aS,7aR)-6,6,7a-Triméthylhexahydro-4aH-cyclopropa[g][1,4]benzoxathiin-2(3H)-one [French] [ACD/IUPAC Name]
5H-Cyclopropa[g]-1,4-benzoxathiin-2(3H)-one, hexahydro-6,6,7a-trimethyl-, (4aR,5aR,6aS,7aR)- [ACD/Index Name]
(4aR,5aR,6aS,7aR)-6,6,7a-trimethyl-5,5a,6a,7-tetrahydro-4aH-cyclopropa[2,3]benzo[4,6-d][1,4]oxathiin-2-one
139259-52-2 [RN]

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

ZINC00519850 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 356.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 171.6±14.0 °C
    Index of Refraction: 1.535
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.94
    ACD/KOC (pH 5.5): 793.81
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.94
    ACD/KOC (pH 7.4): 793.81
    Polar Surface Area: 52 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 197.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000373 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):  413.7
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.895E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -4.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4461
   Biowin2 (Non-Linear Model)     :   0.6054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6155
   Biowin6 (MITI Non-Linear Model):   0.4050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1409
 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):  0.0497 Pa (0.000373 mm Hg)
  Log Koa (Koawin est  ): 6.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-005 
       Octanol/air (Koa) model:  6.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00217 
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  5.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8061 E-12 cm3/molecule-sec
      Half-Life =     0.906 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1003
      Log Koc:  3.001 

 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 = 1.001 (BCF = 10.02)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      569.8  hours   (23.74 days)
    Half-Life from Model Lake :       6342  hours   (264.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.913           21.7         1000       
   Water     26.9            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 881 hr

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