ChemSpider 2D Image | 2-Methylbenzenemethanethiol | C8H10S

2-Methylbenzenemethanethiol

  • Molecular FormulaC8H10S
  • Average mass138.230 Da
  • Monoisotopic mass138.050323 Da
  • ChemSpider ID254007

More details:

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

(2-Methylphenyl)methanethiol [ACD/IUPAC Name]
(2-Méthylphényl)méthanethiol [French] [ACD/IUPAC Name]
(2-Methylphenyl)methanthiol [German] [ACD/IUPAC Name]
2-Methylbenzenemethanethiol
7341-24-4 [RN]
Benzenemethanethiol, 2-methyl- [ACD/Index Name]
(2-methylphenyl)methane-1-thiol
(2-METHYLPHENYL)METHANETHIOL|(2-METHYLPHENYL)METHANETHIOL
(R)-(+)- -methylbenzenemethanethiol
14092-00-3 [RN]
More...

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

MFCD00022074 [DBID]
NSC148323 [DBID]
ZINC04282647 [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: 220.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 86.8±8.9 °C
Index of Refraction: 1.558
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.40
ACD/KOC (pH 5.5): 949.53
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.89
ACD/KOC (pH 7.4): 944.79
Polar Surface Area: 39 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 136.1±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.134  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  219.6
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -2.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.8352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8189  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3195
   Biowin6 (MITI Non-Linear Model):   0.3097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  16.7 Pa (0.125 mm Hg)
  Log Koa (Koawin est  ): 5.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  2.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-006 
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1227 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 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 = 1.634 (BCF = 43.06)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000233 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.154  hours
    Half-Life from Model Lake :      143.9  hours   (5.996 days)

 Removal In Wastewater Treatment:
    Total removal:              15.16  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.50  percent
    Total to Air:                9.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.865           5.57         1000       
   Water     20.8            360          1000       
   Soil      78              720          1000       
   Sediment  0.367           3.24e+003    0          
     Persistence Time: 397 hr

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