ChemSpider 2D Image | 3-(Octylsulfinyl)-1-propanol | C11H24O2S

3-(Octylsulfinyl)-1-propanol

  • Molecular FormulaC11H24O2S
  • Average mass220.372 Da
  • Monoisotopic mass220.149704 Da
  • ChemSpider ID4462599

More details:

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

1-Propanol, 3-(octylsulfinyl)- [ACD/Index Name]
3-(Octylsulfinyl)-1-propanol [ACD/IUPAC Name]
3-(Octylsulfinyl)-1-propanol [German] [ACD/IUPAC Name]
3-(Octylsulfinyl)-1-propanol [French] [ACD/IUPAC Name]
1-(octylsulfinyl)propan-3-ol
3-(Octane-1-sulfinyl)-propan-1-ol
3-(OCTANE-1-SULFINYL)PROPAN-1-OL
3-(octylsulfinyl)propan-1-ol
7305-29-5 [RN]

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

A3977/0169414 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 189.2±23.2 °C
Index of Refraction: 1.496
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.25
ACD/KOC (pH 5.5): 646.42
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.25
ACD/KOC (pH 7.4): 646.42
Polar Surface Area: 57 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 217.1±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-006  (Modified Grain method)
    Subcooled liquid VP: 6.17E-006 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):  1135
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3704.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9098
   Biowin2 (Non-Linear Model)     :   0.9448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7122
   Biowin6 (MITI Non-Linear Model):   0.8149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8314
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000823 Pa (6.17E-006 mm Hg)
  Log Koa (Koawin est  ): 10.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8769 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.7
      Log Koc:  1.824 

 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 = 0.634 (BCF = 4.308)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+007  hours   (1.561E+006 days)
    Half-Life from Model Lake : 4.087E+008  hours   (1.703E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000531        2.79         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 678 hr

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