ChemSpider 2D Image | 4-[(2-Methylbutyl)sulfanyl]-1,2-benzenediol | C11H16O2S

4-[(2-Methylbutyl)sulfanyl]-1,2-benzenediol

  • Molecular FormulaC11H16O2S
  • Average mass212.309 Da
  • Monoisotopic mass212.087097 Da
  • ChemSpider ID113182

More details:

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

1,2-Benzenediol, 4-[(2-methylbutyl)thio]- [ACD/Index Name]
4-[(2-Methylbutyl)sulfanyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(2-Méthylbutyl)sulfanyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(2-Methylbutyl)sulfanyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
1,2-BENZENEDIOL,4-[(2-METHYLBUTYL)THIO]-
100469-46-3 [RN]
111040-76-7 [RN]
4-(2-Methylbutylthio)-catechol
Methyl-2-butylmercapto-4-catechol

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

EP 10045 [DBID]
EP-10045 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 354.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 172.6±23.8 °C
Index of Refraction: 1.588
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.91
ACD/KOC (pH 5.5): 1510.26
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 190.63
ACD/KOC (pH 7.4): 1484.66
Polar Surface Area: 66 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 181.2±5.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-006  (Modified Grain method)
    Subcooled liquid VP: 2.01E-005 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):  140.5
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  800.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-012  atm-m3/mole
   Group Method:   1.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.991E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -9.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.8595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2826
   Biowin6 (MITI Non-Linear Model):   0.1872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4382
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 13.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  3.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.5768 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.409E+004
      Log Koc:  4.149 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.182E+007  hours   (2.576E+006 days)
    Half-Life from Model Lake : 6.744E+008  hours   (2.81E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00025         1.59         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.746           3.24e+003    0          
     Persistence Time: 784 hr

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