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ChemSpider 2D Image | S-[(2R)-3-Chloro-2-methyl-3-oxopropyl] benzenecarbothioate | C11H11ClO2S

S-[(2R)-3-Chloro-2-methyl-3-oxopropyl] benzenecarbothioate

  • Molecular FormulaC11H11ClO2S
  • Average mass242.722 Da
  • Monoisotopic mass242.016830 Da
  • ChemSpider ID168845

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzènecarbothioate de S-[(2R)-3-chloro-2-méthyl-3-oxopropyle] [French] [ACD/IUPAC Name]
Benzenecarbothioic acid, S-[(2R)-3-chloro-2-methyl-3-oxopropyl] ester [ACD/Index Name]
S-[(2R)-3-Chlor-2-methyl-3-oxopropyl]-benzolcarbothioat [German] [ACD/IUPAC Name]
S-[(2R)-3-Chloro-2-methyl-3-oxopropyl] benzenecarbothioate [ACD/IUPAC Name]
74654-91-4 [RN]
S-Benzoyl-3-mercapto-2-methylpropanoyl chloride
S-Bmmpc

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

Density: 1.3±0.1 g/cm3
Boiling Point: 326.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.2±25.7 °C
Index of Refraction: 1.565
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.83
ACD/KOC (pH 5.5): 1101.96
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.83
ACD/KOC (pH 7.4): 1101.96
Polar Surface Area: 59 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 193.3±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000332 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):  761.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627.64 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.693E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.7959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0303
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3577
 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):  0.0443 Pa (0.000332 mm Hg)
  Log Koa (Koawin est  ): 6.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-005 
       Octanol/air (Koa) model:  1.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00244 
       Mackay model           :  0.00539 
       Octanol/air (Koa) model:  0.00015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4024 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.8
      Log Koc:  2.003 

 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 = 0.682 (BCF = 4.805)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4632  hours   (193 days)
    Half-Life from Model Lake : 5.066E+004  hours   (2111 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.58            13.9         1000       
   Water     33.2            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 841 hr

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