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Search term: YASONVKJCBZSDH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S)-5,7-Bis(2-methyl-2-propanyl)-3H-2,1-benzoxathiole 1-oxide | C15H22O2S

(1S)-5,7-Bis(2-methyl-2-propanyl)-3H-2,1-benzoxathiole 1-oxide

  • Molecular FormulaC15H22O2S
  • Average mass266.399 Da
  • Monoisotopic mass266.134064 Da
  • ChemSpider ID9348254

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-5,7-Bis(2-methyl-2-propanyl)-3H-2,1-benzoxathiol-1-oxid [German] [ACD/IUPAC Name]
(1S)-5,7-Bis(2-methyl-2-propanyl)-3H-2,1-benzoxathiole 1-oxide [ACD/IUPAC Name]
1-Oxyde de (1S)-5,7-bis(2-méthyl-2-propanyl)-3H-2,1-benzoxathiole [French] [ACD/IUPAC Name]
3H-2,1-Benzoxathiole, 5,7-bis(1,1-dimethylethyl)-, 1-oxide, (1S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 156.5±30.7 °C
Index of Refraction: 1.569
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.59
ACD/KOC (pH 5.5): 3580.40
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.59
ACD/KOC (pH 7.4): 3580.40
Polar Surface Area: 46 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 235.1±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-006  (Modified Grain method)
    Subcooled liquid VP: 7.32E-005 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):  2.274
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2529
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1862  (months      )
   Biowin4 (Primary Survey Model) :   3.1565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0180
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5080
 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):  0.00976 Pa (7.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4499 E-12 cm3/molecule-sec
      Half-Life =     1.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.078E+004
      Log Koc:  4.033 

 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 = 2.839 (BCF = 690.7)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.126E+004  hours   (2552 days)
    Half-Life from Model Lake : 6.684E+005  hours   (2.785E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0604          39.8         1000       
   Water     7.81            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  9.72            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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