ChemSpider 2D Image | DH3500000 | C8H8O2S

DH3500000

  • Molecular FormulaC8H8O2S
  • Average mass168.213 Da
  • Monoisotopic mass168.024506 Da
  • ChemSpider ID19762

More details:

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

2-Sulfanylbenzoate de méthyle [French] [ACD/IUPAC Name]
4892-02-8 [RN]
Benzoic acid, 2-mercapto-, methyl ester [ACD/Index Name]
DH3500000
methyl 2-mercaptobenzoate
Methyl 2-sulfanylbenzoate [ACD/IUPAC Name]
Methyl thiosalicylate
Methyl-2-sulfanylbenzoat [German] [ACD/IUPAC Name]
[4892-02-8] [RN]
2-(Methoxycarbonyl)thiophenol
More...

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

MFCD00060678 [DBID]
08.02.4892 [DBID]
357758_ALDRICH [DBID]
AI3-26181 [DBID]
BRN 0956859 [DBID]
NSC 30156 [DBID]
NSC30156 [DBID]
USAF MA-15 [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: 261.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 161.5±10.5 °C
Index of Refraction: 1.574
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 26.45
ACD/KOC (pH 5.5): 325.84
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 12.98
Polar Surface Area: 65 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 139.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0164  (Modified Grain method)
    Subcooled liquid VP: 0.0184 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):  441.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  513.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-006  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.227E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -3.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5887
   Biowin6 (MITI Non-Linear Model):   0.6493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 6.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  5.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  4.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8541 E-12 cm3/molecule-sec
      Half-Life =     2.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.2
      Log Koc:  2.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.241 (BCF = 17.42)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      667.4  hours   (27.81 days)
    Half-Life from Model Lake :       7390  hours   (307.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            66.6         1000       
   Water     25.6            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.184           3.24e+003    0          
     Persistence Time: 489 hr

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