ChemSpider 2D Image | 3345 | C8H10S

3345

  • Molecular FormulaC8H10S
  • Average mass138.230 Da
  • Monoisotopic mass138.050323 Da
  • ChemSpider ID2964605

More details:






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

224-811-6 [EINECS]
2-Ethylbenzenethiol [ACD/IUPAC Name]
2-Éthylbenzènethiol [French] [ACD/IUPAC Name]
2-Ethylbenzolthiol [German] [ACD/IUPAC Name]
2-Ethylphenylmercaptan
2-Ethylthiophenol
3345
4500-58-7 [RN]
Benzenethiol, 2-ethyl- [ACD/Index Name]
Benzenethiol, O-ethyl-
More...

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

62GBU45I5P [DBID]
MFCD00010022 [DBID]
307998_ALDRICH [DBID]
AI3-15524 [DBID]
FEMA No. 3345 [DBID]
UNII:62GBU45I5P [DBID]
UNII-62GBU45I5P [DBID]
W334502_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 80.6±0.0 °C
Index of Refraction: 1.566
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 94.50
ACD/KOC (pH 5.5): 890.79
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 20.42
ACD/KOC (pH 7.4): 192.45
Polar Surface Area: 39 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 134.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.159  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  56.24
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-004  atm-m3/mole
   Group Method:   5.60E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.142E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -1.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.225
      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)    :   0.2785
   Biowin6 (MITI Non-Linear Model):   0.2517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 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):  19.6 Pa (0.147 mm Hg)
  Log Koa (Koawin est  ): 5.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-007 
       Octanol/air (Koa) model:  4.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-006 
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8911 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-006 (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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00056 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.429  hours
    Half-Life from Model Lake :      125.1  hours   (5.212 days)

 Removal In Wastewater Treatment:
    Total removal:              33.63  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    17.29  percent
    Total to Air:               16.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            17.2         1000       
   Water     17.3            360          1000       
   Soil      79.2            720          1000       
   Sediment  1.21            3.24e+003    0          
     Persistence Time: 416 hr




                    

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