ChemSpider 2D Image | 3-Chloropropyl octyl sulfoxide | C11H23ClOS

3-Chloropropyl octyl sulfoxide

  • Molecular FormulaC11H23ClOS
  • Average mass238.818 Da
  • Monoisotopic mass238.115814 Da
  • ChemSpider ID18045

More details:






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

1-[(3-Chloropropyl)sulfinyl]octane [ACD/IUPAC Name]
1-[(3-Chloropropyl)sulfinyl]octane [French] [ACD/IUPAC Name]
1-[(3-Chlorpropyl)sulfinyl]octan [German] [ACD/IUPAC Name]
3569-57-1 [RN]
3-Chloropropyl octyl sulfoxide [Wiki]
Octane, 1-[(3-chloropropyl)sulfinyl]- [ACD/Index Name]
Repellent 1207
Sulfoxide, 3-chloropropyl n-octyl-
Sulfoxide, 3-chloropropyl octyl
1-((3-CHLOROPROPYL)SULFINYL)-OCTANE
More...

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

010IDO6ICK [DBID]
UNII:010IDO6ICK [DBID]
BRN 2206063 [DBID]
HSDB 6431 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 369.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 177.1±23.2 °C
Index of Refraction: 1.489
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 857.90
ACD/KOC (pH 5.5): 4378.80
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 857.90
ACD/KOC (pH 7.4): 4378.80
Polar Surface Area: 36 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 231.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000303 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):  30.75
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6309
   Biowin2 (Non-Linear Model)     :   0.4033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7966  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4973
   Biowin6 (MITI Non-Linear Model):   0.3333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6840
 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):  0.0404 Pa (0.000303 mm Hg)
  Log Koa (Koawin est  ): 8.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-005 
       Octanol/air (Koa) model:  7.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00268 
       Mackay model           :  0.00591 
       Octanol/air (Koa) model:  0.006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1531 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2205
      Log Koc:  3.343 

 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 = 1.958 (BCF = 90.73)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4041  hours   (168.4 days)
    Half-Life from Model Lake : 4.421E+004  hours   (1842 days)

 Removal In Wastewater Treatment:
    Total removal:              11.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           2.94         1000       
   Water     24.1            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.967           3.24e+003    0          
     Persistence Time: 478 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form