ChemSpider 2D Image | (4aR,7R,8aR)-4,4,7-Trimethylhexahydro-4H-1,3-benzoxathiine | C11H20OS

(4aR,7R,8aR)-4,4,7-Trimethylhexahydro-4H-1,3-benzoxathiine

  • Molecular FormulaC11H20OS
  • Average mass200.341 Da
  • Monoisotopic mass200.123489 Da
  • ChemSpider ID9920379

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aR,7R,8aR)-4,4,7-Trimethylhexahydro-4H-1,3-benzoxathiin [German] [ACD/IUPAC Name]
(4aR,7R,8aR)-4,4,7-Trimethylhexahydro-4H-1,3-benzoxathiine [ACD/IUPAC Name]
(4aR,7R,8aR)-4,4,7-Triméthylhexahydro-4H-1,3-benzoxathiine [French] [ACD/IUPAC Name]
4H-1,3-Benzoxathiin, hexahydro-4,4,7-trimethyl-, (4aR,7R,8aR)- [ACD/Index Name]
79618-03-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 274.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 120.0±22.6 °C
Index of Refraction: 1.478
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 683.61
ACD/KOC (pH 5.5): 3721.84
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 683.61
ACD/KOC (pH 7.4): 3721.84
Polar Surface Area: 35 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 207.4±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0125  (Modified Grain method)
    Subcooled liquid VP: 0.0214 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):  83.22
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.959E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1209
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3027
   Biowin6 (MITI Non-Linear Model):   0.0871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3558
 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):  2.85 Pa (0.0214 mm Hg)
  Log Koa (Koawin est  ): 6.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  5.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-005 
       Mackay model           :  8.41E-005 
       Octanol/air (Koa) model:  4.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3295 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.7
      Log Koc:  2.600 

 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 = 1.752 (BCF = 56.44)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.62  hours   (2.068 days)
    Half-Life from Model Lake :        660  hours   (27.5 days)

 Removal In Wastewater Treatment:
    Total removal:               8.40  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.37  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           3.41         1000       
   Water     17.9            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.613           8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement