ChemSpider 2D Image | 1-[2,2-Dichloro-2-(phenylsulfonyl)ethyl]cyclooctanol | C16H22Cl2O3S

1-[2,2-Dichloro-2-(phenylsulfonyl)ethyl]cyclooctanol

  • Molecular FormulaC16H22Cl2O3S
  • Average mass365.315 Da
  • Monoisotopic mass364.066681 Da
  • ChemSpider ID17242080

More details:

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

1-[2,2-Dichlor-2-(phenylsulfonyl)ethyl]cyclooctanol [German] [ACD/IUPAC Name]
1-[2,2-Dichloro-2-(phenylsulfonyl)ethyl]cyclooctanol [ACD/IUPAC Name]
1-[2,2-Dichloro-2-(phénylsulfonyl)éthyl]cyclooctanol [French] [ACD/IUPAC Name]
Cyclooctanol, 1-[2,2-dichloro-2-(phenylsulfonyl)ethyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.4±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1473.07
ACD/KOC (pH 5.5): 6447.82
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1473.07
ACD/KOC (pH 7.4): 6447.82
Polar Surface Area: 63 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 283.9±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 8.32E-009 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):  0.04807
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -8.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1111
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6433  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9348
 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):  1.11E-006 Pa (8.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2404 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3716
      Log Koc:  3.570 

 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 = 3.824 (BCF = 6664)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.497E+007  hours   (1.457E+006 days)
    Half-Life from Model Lake : 3.815E+008  hours   (1.59E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00409         14.9         1000       
   Water     1.37            4.32e+003    1000       
   Soil      61.9            8.64e+003    1000       
   Sediment  36.7            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

Click to predict properties on the Chemicalize site


Advertisement