ChemSpider 2D Image | 2H-Thiochromene | C9H8S

2H-Thiochromene

  • Molecular FormulaC9H8S
  • Average mass148.225 Da
  • Monoisotopic mass148.034668 Da
  • ChemSpider ID10385320

More details:

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

2H-1-Benzothiopyran [ACD/Index Name]
2H-Thiochromen [German] [ACD/IUPAC Name]
2H-Thiochromene [ACD/IUPAC Name]
2H-Thiochromène [French] [ACD/IUPAC Name]
254-37-5 [RN]
MFCD18450361
thiochromene

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

Density: 1.1±0.0 g/cm3
Boiling Point: 245.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 46.3±0.0 kJ/mol
Flash Point: 99.6±0.0 °C
Index of Refraction: 1.635
Molar Refractivity: 46.2±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.38
ACD/KOC (pH 5.5): 1300.74
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.38
ACD/KOC (pH 7.4): 1300.74
Polar Surface Area: 25 Å2
Polarizability: 18.3±0.0 10-24cm3
Surface Tension: 48.4±0.0 dyne/cm
Molar Volume: 129.0±0.0 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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.037  (Modified Grain method)
    Subcooled liquid VP: 0.05 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):  116.3
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.205E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -2.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3362
   Biowin6 (MITI Non-Linear Model):   0.2730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1873
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6634
     BioHC Half-Life (days)     :  46.0650

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 6.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  2.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  2.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5036 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.700 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 1.845 (BCF = 69.94)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.25  hours
    Half-Life from Model Lake :      301.2  hours   (12.55 days)

 Removal In Wastewater Treatment:
    Total removal:              11.16  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.97  percent
    Total to Air:                2.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           1.27         1000       
   Water     23.1            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.686           3.24e+003    0          
     Persistence Time: 444 hr

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