ChemSpider 2D Image | 5a-Methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol | C16H16OS

5a-Methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID19993094

More details:






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

4H-Cyclopenta(5,6)naphtho(2,1-b)thiophene-6-ol, 5,5a,6,7-tetrahydro-5a-methyl-, cis-(±)-
4H-Cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol, 5,5a,6,7-tetrahydro-5a-methyl- [ACD/Index Name]
5a-Methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophen-6-ol [German] [ACD/IUPAC Name]
5a-Methyl-5,5a,6,7-tetrahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol [ACD/IUPAC Name]
5a-Méthyl-5,5a,6,7-tétrahydro-4H-cyclopenta[5,6]naphto[2,1-b]thiophène-6-ol [French] [ACD/IUPAC Name]
7359-19-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 450.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.3±28.7 °C
Index of Refraction: 1.697
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1154.96
ACD/KOC (pH 5.5): 5417.34
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1154.96
ACD/KOC (pH 7.4): 5417.34
Polar Surface Area: 48 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 198.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-008  (Modified Grain method)
    Subcooled liquid VP: 2.58E-007 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):  4.519
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.779E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.3407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2139
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2226
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 10.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  0.0185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.1528 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5367
      Log Koc:  3.730 

 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 = 2.621 (BCF = 418)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+005  hours   (5909 days)
    Half-Life from Model Lake : 1.547E+006  hours   (6.447E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0318          0.938        1000       
   Water     15.1            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  7.32            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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