ChemSpider 2D Image | [1-(Benzylsulfanyl)cyclohexyl]acetic acid | C15H20O2S

[1-(Benzylsulfanyl)cyclohexyl]acetic acid

  • Molecular FormulaC15H20O2S
  • Average mass264.383 Da
  • Monoisotopic mass264.118408 Da
  • ChemSpider ID168292

More details:

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

[1-(Benzylsulfanyl)cyclohexyl]acetic acid [ACD/IUPAC Name]
[1-(Benzylsulfanyl)cyclohexyl]essigsäure [German] [ACD/IUPAC Name]
Acide [1-(benzylsulfanyl)cyclohexyl]acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 1-[(phenylmethyl)thio]- [ACD/Index Name]
2-(1-(Benzylthio)cyclohexyl)acetic acid
2-[1-(BENZYLSULFANYL)CYCLOHEXYL]ACETIC ACID
55154-80-8 [RN]
6337-39-9 [RN]
Cyclohexaneacetic acid, 1-((phenylmethyl)thio)-
S-Bzl-pmp-OH
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 430.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 213.9±21.2 °C
Index of Refraction: 1.582
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 92.72
ACD/KOC (pH 5.5): 513.29
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 8.15
Polar Surface Area: 63 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 228.0±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  5.707
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.084E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6385
   Biowin2 (Non-Linear Model)     :   0.4934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7894  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3078
   Biowin6 (MITI Non-Linear Model):   0.1847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1518
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2771 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3156
      Log Koc:  3.499 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.351E+005  hours   (3.48E+004 days)
    Half-Life from Model Lake :  9.11E+006  hours   (3.796E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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          11.5         1000       
   Water     14.6            360          1000       
   Soil      78.4            720          1000       
   Sediment  6.97            3.24e+003    0          
     Persistence Time: 825 hr

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