Found 286 results

Search term: MF = 'C_{14}H_{14}O_{2}S_{2}'
ChemSpider 2D Image | MFCD00032258 | C14H14O2S2

MFCD00032258

  • Molecular FormulaC14H14O2S2
  • Average mass278.390 Da
  • Monoisotopic mass278.043518 Da
  • ChemSpider ID243456

More details:

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

16601-02-8 [RN]
4-Méthylbenzènesulfonothioate de S-benzyle [French] [ACD/IUPAC Name]
Benzenesulfonothioic acid, 4-methyl-, S-(phenylmethyl) ester [ACD/Index Name]
MFCD00032258
S-Benzyl 4-methylbenzenesulfonothioate [ACD/IUPAC Name]
S-BENZYL P-TOLUENETHIOSULFONATE
S-Benzyl-4-methylbenzolsulfonothioat [German] [ACD/IUPAC Name]
[(4-methylphenyl)sulfonyl]benzylthio
1-(BENZYLSULFANYLSULFONYL)-4-METHYLBENZENE
1-[(benzylsulfanyl)sulfonyl]-4-methylbenzene
More...

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

AIDS126740 [DBID]
AIDS-126740 [DBID]
NCI60_000579 [DBID]
NSC 124784 [DBID]
NSC124784 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 214.4±29.6 °C
Index of Refraction: 1.615
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.03
ACD/KOC (pH 5.5): 1560.84
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.03
ACD/KOC (pH 7.4): 1560.84
Polar Surface Area: 68 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 222.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 4.93E-006 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):  4.092
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -5.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.8072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0563
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  0.000657 Pa (4.93E-006 mm Hg)
  Log Koa (Koawin est  ): 9.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  0.000579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.0443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3546 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.924E+004
      Log Koc:  4.284 

 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 = 2.548 (BCF = 353)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5681  hours   (236.7 days)
    Half-Life from Model Lake : 6.212E+004  hours   (2588 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0436          1.08         1000       
   Water     16.2            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  6.4             8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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