ChemSpider 2D Image | P 293 | C16H14OS

P 293

  • Molecular FormulaC16H14OS
  • Average mass254.347 Da
  • Monoisotopic mass254.076538 Da
  • ChemSpider ID38871

More details:

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

1,4-Oxathiin, 2,3-dihydro-5,6-diphenyl- [ACD/Index Name]
2,3-Dihydro-5,6-diphenyl-1,4-oxathiin
5,6-Diphenyl-2,3-dihydro-1,4-oxathiin [German] [ACD/IUPAC Name]
5,6-Diphenyl-2,3-dihydro-1,4-oxathiine [ACD/IUPAC Name]
5,6-Diphényl-2,3-dihydro-1,4-oxathiine [French] [ACD/IUPAC Name]
58041-19-3 [RN]
MFCD00057473
P 293
RP5320000
4-19-00-00390 [Beilstein]
More...

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

BRN 0207580 [DBID]
D2015_SIGMA [DBID]
ZINC00156813 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 199.8±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4173.56
ACD/KOC (pH 5.5): 13587.89
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4173.56
ACD/KOC (pH 7.4): 13587.89
Polar Surface Area: 35 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 214.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  6.395
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -5.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.3931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0786
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1791
 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):  0.00529 Pa (3.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000567 
       Octanol/air (Koa) model:  0.000469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0201 
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.8723 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   125.999992 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.0317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+004
      Log Koc:  4.118 

 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 = 2.495 (BCF = 312.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5160  hours   (215 days)
    Half-Life from Model Lake : 5.643E+004  hours   (2351 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00814         0.189        1000       
   Water     16.7            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  5.59            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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