ChemSpider 2D Image | 4-(Methylthio)butanol | C5H12OS

4-(Methylthio)butanol

  • Molecular FormulaC5H12OS
  • Average mass120.213 Da
  • Monoisotopic mass120.060883 Da
  • ChemSpider ID453403

More details:






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

1-Butanol, 4-(methylthio)- [ACD/Index Name]
20582-85-8 [RN]
4-(Methylsulfanyl)-1-butanol [German] [ACD/IUPAC Name]
4-(Methylthio)-1-butanol
4-(Methylthio)butanol [ACD/IUPAC Name]
Q4S1 [WLN]
3600
4-(Methylmercapto)butanol
4-(Methylsulfanyl)-1-butanol [ACD/IUPAC Name]
More...

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

YL87URY6PC [DBID]
319694_ALDRICH [DBID]
589268_ALDRICH [DBID]
FEMA No. 3600 [DBID]
UNII:YL87URY6PC [DBID]
UNII-YL87URY6PC [DBID]
W360007_ALDRICH [DBID]
ZINC02242704 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 188.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 49.4±6.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.479
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 126.25
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 126.25
Polar Surface Area: 46 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 122.5±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0832  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.617e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-008  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.138E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -5.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8490
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0935  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7137
   Biowin6 (MITI Non-Linear Model):   0.8578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9932
 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):  9.95 Pa (0.0746 mm Hg)
  Log Koa (Koawin est  ): 6.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-007 
       Octanol/air (Koa) model:  7.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-005 
       Mackay model           :  2.41E-005 
       Octanol/air (Koa) model:  6.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7086 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.311
      Log Koc:  0.920 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.411E+004  hours   (587.9 days)
    Half-Life from Model Lake :  1.54E+005  hours   (6417 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.629           13.7         1000       
   Water     38.6            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 477 hr




                    

Click to predict properties on the Chemicalize site






Advertisement