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Search term: MF = 'C_{19}H_{19}ClO_{5}S'
ChemSpider 2D Image | 2-(2,5-Dimethoxyphenyl)-2-oxoethyl 3-[(2-chlorophenyl)sulfanyl]propanoate | C19H19ClO5S

2-(2,5-Dimethoxyphenyl)-2-oxoethyl 3-[(2-chlorophenyl)sulfanyl]propanoate

  • Molecular FormulaC19H19ClO5S
  • Average mass394.869 Da
  • Monoisotopic mass394.064178 Da
  • ChemSpider ID1835356

More details:

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

2-(2,5-Dimethoxyphenyl)-2-oxoethyl 3-[(2-chlorophenyl)sulfanyl]propanoate [ACD/IUPAC Name]
2-(2,5-Dimethoxyphenyl)-2-oxoethyl-3-[(2-chlorphenyl)sulfanyl]propanoat [German] [ACD/IUPAC Name]
3-[(2-Chlorophényl)sulfanyl]propanoate de 2-(2,5-diméthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-[(2-chlorophenyl)thio]-, 2-(2,5-dimethoxyphenyl)-2-oxoethyl ester [ACD/Index Name]

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

ZINC03342261 [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: 533.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.3±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2715.78
ACD/KOC (pH 5.5): 9990.28
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2715.78
ACD/KOC (pH 7.4): 9990.28
Polar Surface Area: 87 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 300.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  0.7391
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   3.79E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8220
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1214  (months      )
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6021
   Biowin6 (MITI Non-Linear Model):   0.2690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1794
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  92.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7239 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2826
      Log Koc:  3.451 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.686E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.758  days   
  Kb Half-Life at pH 7:      47.575  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.25)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.615E+008  hours   (4.006E+007 days)
    Half-Life from Model Lake : 1.049E+010  hours   (4.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.56e-005       7.85         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

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