ChemSpider 2D Image | 2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl 3-[(2-chlorophenyl)sulfanyl]propanoate | C21H24ClNO5S

2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl 3-[(2-chlorophenyl)sulfanyl]propanoate

  • Molecular FormulaC21H24ClNO5S
  • Average mass437.937 Da
  • Monoisotopic mass437.106384 Da
  • ChemSpider ID2602365

More details:

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

2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl 3-[(2-chlorophenyl)sulfanyl]propanoate [ACD/IUPAC Name]
2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl-3-[(2-chlorphenyl)sulfanyl]propanoat [German] [ACD/IUPAC Name]
3-[(2-Chlorophényl)sulfanyl]propanoate de 2-{[2-(3,4-diméthoxyphényl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-[(2-chlorophenyl)thio]-, 2-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 624.15
ACD/KOC (pH 5.5): 3487.13
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 624.15
ACD/KOC (pH 7.4): 3487.13
Polar Surface Area: 99 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 340.7±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.59E-010 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):  0.576
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -13.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0595
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9197  (months      )
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4512
 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):  4.79E-008 Pa (3.59E-010 mm Hg)
  Log Koa (Koawin est  ): 17.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.7 
       Octanol/air (Koa) model:  2.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3473 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.565E+004
      Log Koc:  4.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.507E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.995  days   
  Kb Half-Life at pH 7:     319.950  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.446 (BCF = 279)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.758E+012  hours   (1.566E+011 days)
    Half-Life from Model Lake :   4.1E+013  hours   (1.708E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       6.19e-006       3.5          1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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