ChemSpider 2D Image | (1R,2R,5R,9S,10R,12S,14R)-14-Methyl-6-(phenylsulfanyl)tetracyclo[7.6.0.0~1,5~.0~2,12~]pentadec-6-en-10-yl acetate | C24H30O2S

(1R,2R,5R,9S,10R,12S,14R)-14-Methyl-6-(phenylsulfanyl)tetracyclo[7.6.0.01,5.02,12]pentadec-6-en-10-yl acetate

  • Molecular FormulaC24H30O2S
  • Average mass382.559 Da
  • Monoisotopic mass382.196655 Da
  • ChemSpider ID9222373

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,5R,9S,10R,12S,14R)-14-Methyl-6-(phenylsulfanyl)tetracyclo[7.6.0.01,5.02,12]pentadec-6-en-10-yl acetate [ACD/IUPAC Name]
(1R,2R,5R,9S,10R,12S,14R)-14-Methyl-6-(phenylsulfanyl)tetracyclo[7.6.0.01,5.02,12]pentadec-6-en-10-yl-acetat [German] [ACD/IUPAC Name]
1,7-Ethanobenz[c]inden-12-ol, 1,2,4a,5,6,6a,7,8,9,10-decahydro-9-methyl-4-(phenylthio)-, acetate, (1S,4aR,6aR,7S,9R,10aR,12R)- [ACD/Index Name]
Acétate de (1R,2R,5R,9S,10R,12S,14R)-14-méthyl-6-(phénylsulfanyl)tétracyclo[7.6.0.01,5.02,12]pentadéc-6-én-10-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 239.7±18.1 °C
Index of Refraction: 1.605
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11865.60
ACD/KOC (pH 5.5): 28705.52
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11865.60
ACD/KOC (pH 7.4): 28705.52
Polar Surface Area: 52 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 323.1±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.004361
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -3.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6838
   Biowin2 (Non-Linear Model)     :   0.8496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2265
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3013
 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):  6.48E-005 Pa (4.86E-007 mm Hg)
  Log Koa (Koawin est  ): 10.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.0192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9169 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.849E+006
      Log Koc:  6.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.668 (BCF = 4.661e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      394.2  hours   (16.42 days)
    Half-Life from Model Lake :       4464  hours   (186 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0197          1.32         1000       
   Water     2.15            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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