ChemSpider 2D Image | 3-Ethyloctahydro-1H-isothiochromene | C11H20S

3-Ethyloctahydro-1H-isothiochromene

  • Molecular FormulaC11H20S
  • Average mass184.342 Da
  • Monoisotopic mass184.128571 Da
  • ChemSpider ID515575

More details:

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

1H-2-Benzothiopyran, 3-ethyloctahydro- [ACD/Index Name]
3-Ethyloctahydro-1H-isothiochromen [German] [ACD/IUPAC Name]
3-Éthyloctahydro-1H-isothiochromène [French] [ACD/IUPAC Name]
3-Ethyloctahydro-1H-isothiochromene [ACD/IUPAC Name]
4-Ethyl-trans-3-thiabicyclo[4.4.0]decane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 101.4±15.1 °C
Index of Refraction: 1.495
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1788.37
ACD/KOC (pH 5.5): 7408.09
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1788.37
ACD/KOC (pH 7.4): 7408.09
Polar Surface Area: 25 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 195.5±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0274  (Modified Grain method)
    Subcooled liquid VP: 0.0322 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):  6.801
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.772E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -1.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3692
   Biowin6 (MITI Non-Linear Model):   0.2114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1808
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9152
     BioHC Half-Life (days)     :  82.2682

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.29 Pa (0.0322 mm Hg)
  Log Koa (Koawin est  ): 5.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-007 
       Octanol/air (Koa) model:  1.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.59E-005 
       Octanol/air (Koa) model:  8.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1555 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5750
      Log Koc:  3.760 

 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 = 2.805 (BCF = 637.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00196 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.791  hours
    Half-Life from Model Lake :      133.4  hours   (5.558 days)

 Removal In Wastewater Treatment:
    Total removal:              71.46  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    50.84  percent
    Total to Air:               20.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.777           5.22         1000       
   Water     14.8            360          1000       
   Soil      78.1            720          1000       
   Sediment  6.34            3.24e+003    0          
     Persistence Time: 433 hr

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