ChemSpider 2D Image | 2-Phenylthiirane | C8H8S

2-Phenylthiirane

  • Molecular FormulaC8H8S
  • Average mass136.214 Da
  • Monoisotopic mass136.034668 Da
  • ChemSpider ID9280556

More details:

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

2-Phenylthiiran [German] [ACD/IUPAC Name]
2-Phenylthiirane [ACD/IUPAC Name]
2-Phénylthiirane [French] [ACD/IUPAC Name]
Thiirane, 2-phenyl- [ACD/Index Name]
1498-99-3 [RN]
styrene episulfide
styrene sulfide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 233.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 93.0±20.9 °C
Index of Refraction: 1.634
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.37
ACD/KOC (pH 5.5): 321.87
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.37
ACD/KOC (pH 7.4): 321.87
Polar Surface Area: 25 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 116.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.227  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  714.5
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.694E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -2.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8108
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3580
   Biowin6 (MITI Non-Linear Model):   0.4239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4902
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5696
     BioHC Half-Life (days)     :  37.1171

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  27.9 Pa (0.209 mm Hg)
  Log Koa (Koawin est  ): 5.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  5.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-006 
       Mackay model           :  8.61E-006 
       Octanol/air (Koa) model:  4.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8774 E-12 cm3/molecule-sec
      Half-Life =     1.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 1.180 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.59  hours   (1.066 days)
    Half-Life from Model Lake :      377.1  hours   (15.71 days)

 Removal In Wastewater Treatment:
    Total removal:               4.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                1.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.01            37.3         1000       
   Water     26.5            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 433 hr

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