ChemSpider 2D Image | 1-(Butylsulfanyl)-2-propanol | C7H16OS

1-(Butylsulfanyl)-2-propanol

  • Molecular FormulaC7H16OS
  • Average mass148.266 Da
  • Monoisotopic mass148.092178 Da
  • ChemSpider ID2304363

More details:

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

1-(Butylsulfanyl)-2-propanol [ACD/IUPAC Name]
1-(Butylsulfanyl)-2-propanol [German] [ACD/IUPAC Name]
1-(Butylsulfanyl)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-(butylthio)- [ACD/Index Name]
1-(BUTYLSULFANYL)PROPAN-2-OL
1-Butylthio-2-propanol
2-(butylthio)-1-methylethan-1-ol
2-Propanol, 1-butylthio-
53408-89-2 [RN]

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

BRN 1733911 [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: 230.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 112.7±18.5 °C
Index of Refraction: 1.476
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.90
ACD/KOC (pH 5.5): 306.61
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.90
ACD/KOC (pH 7.4): 306.61
Polar Surface Area: 46 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 155.9±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0232  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2087
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4009.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   1.12E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3298  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5800
   Biowin6 (MITI Non-Linear Model):   0.7123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  2.83 Pa (0.0212 mm Hg)
  Log Koa (Koawin est  ): 7.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-005 
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  0.000282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0097 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.7
      Log Koc:  1.375 

 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 = 0.714 (BCF = 5.175)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6367  hours   (265.3 days)
    Half-Life from Model Lake : 6.956E+004  hours   (2898 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.982           8.28         1000       
   Water     30.7            208          1000       
   Soil      68.3            416          1000       
   Sediment  0.0848          1.87e+003    0          
     Persistence Time: 295 hr

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