ChemSpider 2D Image | (1R,3aS,7aS)-1-Phenyloctahydro-2-benzothiophene | C14H18S

(1R,3aS,7aS)-1-Phenyloctahydro-2-benzothiophene

  • Molecular FormulaC14H18S
  • Average mass218.358 Da
  • Monoisotopic mass218.112915 Da
  • ChemSpider ID10054479

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,3aS,7aS)-1-Phenyloctahydro-2-benzothiophen [German] [ACD/IUPAC Name]
(1R,3aS,7aS)-1-Phenyloctahydro-2-benzothiophene [ACD/IUPAC Name]
(1R,3aS,7aS)-1-Phényloctahydro-2-benzothiophène [French] [ACD/IUPAC Name]
Benzo[c]thiophene, octahydro-1-phenyl-, (1R,3aS,7aS)- [ACD/Index Name]

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

ZINC04155410 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 342.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 155.4±18.7 °C
Index of Refraction: 1.575
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3503.60
ACD/KOC (pH 5.5): 11988.30
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3503.60
ACD/KOC (pH 7.4): 11988.30
Polar Surface Area: 25 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 204.4±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  2.872
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7717
   Biowin2 (Non-Linear Model)     :   0.8465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2174
   Biowin6 (MITI Non-Linear Model):   0.1201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0890
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5608
     BioHC Half-Life (days)     : 363.7227

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 7.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  5.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.000438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2459 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.985 (BCF = 966.7)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.33  hours
    Half-Life from Model Lake :      280.2  hours   (11.67 days)

 Removal In Wastewater Treatment:
    Total removal:              70.41  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.89  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           7.5          1000       
   Water     11.4            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  16.5            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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