ChemSpider 2D Image | Methyl 2-(methylsulfanyl)benzoate | C9H10O2S

Methyl 2-(methylsulfanyl)benzoate

  • Molecular FormulaC9H10O2S
  • Average mass182.240 Da
  • Monoisotopic mass182.040146 Da
  • ChemSpider ID246187

More details:






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

2-(Méthylsulfanyl)benzoate de méthyle [French] [ACD/IUPAC Name]
3704-28-7 [RN]
Benzoic acid, 2- (methylthio)-, methyl ester
Benzoic acid, 2-(methylthio)-, methyl ester [ACD/Index Name]
Methyl 2-(methylsulfanyl)benzoate [ACD/IUPAC Name]
Methyl-2-(methylsulfanyl)benzoat [German] [ACD/IUPAC Name]
MFCD00068039 [MDL number]
2-(Methylthio)benzoic acid methyl ester
2-METHYLTHIOBENZOIC ACID METHYL ESTER
2-Methylthiobenzoic acid, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

452408_ALDRICH [DBID]
NSC130740 [DBID]
ZINC04262539 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 268.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 121.4±10.6 °C
Index of Refraction: 1.559
Molar Refractivity: 50.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.26
ACD/KOC (pH 5.5): 781.64
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.26
ACD/KOC (pH 7.4): 781.64
Polar Surface Area: 52 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 156.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00851  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  452.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  525.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.510E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8350
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9367  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8138  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5474
   Biowin6 (MITI Non-Linear Model):   0.5573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4671
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 6.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  1.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.000128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3171 E-12 cm3/molecule-sec
      Half-Life =     2.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.7
      Log Koc:  2.394 

 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 = 1.170 (BCF = 14.8)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        912  hours   (38 days)
    Half-Life from Model Lake : 1.006E+004  hours   (419.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            48.3         1000       
   Water     26.1            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.163           3.24e+003    0          
     Persistence Time: 485 hr




                    

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