ChemSpider 2D Image | (5aR,6R)-5a-Methyl-5,5a,6,7,9,10-hexahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol | C16H18OS

(5aR,6R)-5a-Methyl-5,5a,6,7,9,10-hexahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol

  • Molecular FormulaC16H18OS
  • Average mass258.379 Da
  • Monoisotopic mass258.107849 Da
  • ChemSpider ID166337

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5aR,6R)-5a-Methyl-5,5a,6,7,9,10-hexahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophen-6-ol [German] [ACD/IUPAC Name]
(5aR,6R)-5a-Methyl-5,5a,6,7,9,10-hexahydro-4H-cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol [ACD/IUPAC Name]
(5aR,6R)-5a-Méthyl-5,5a,6,7,9,10-hexahydro-4H-cyclopenta[5,6]naphto[2,1-b]thiophène-6-ol [French] [ACD/IUPAC Name]
4H-Cyclopenta[5,6]naphtho[2,1-b]thiophene-6-ol, 5,5a,6,7,9,10-hexahydro-5a-methyl-, (5aR,6R)- [ACD/Index Name]
(5Ar,6R)-5a-methyl-4,5,6,7,9,10-hexahydroindeno[5,4-e][1]benzothiol-6-ol
4H-Cyclopenta(5,6)naphtho(2,1-b)thiophene-6-ol, 5,5a,6,7,9,10-hexahydro-5a-methyl-, cis-(±)-
60273-14-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 222.8±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 75.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.02
ACD/KOC (pH 5.5): 2621.82
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.02
ACD/KOC (pH 7.4): 2621.82
Polar Surface Area: 48 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 204.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  1.426
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.3343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.0724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 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):  0.00012 Pa (8.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.3922 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.972 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.571 (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 = 3.063 (BCF = 1155)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+004  hours   (424 days)
    Half-Life from Model Lake : 1.111E+005  hours   (4631 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000365        0.0102       1000       
   Water     12.7            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  22.8            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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