ChemSpider 2D Image | Ethyl 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-3-(4-methoxyphenyl)propanoate | C20H25NO7S

Ethyl 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-3-(4-methoxyphenyl)propanoate

  • Molecular FormulaC20H25NO7S
  • Average mass423.480 Da
  • Monoisotopic mass423.135162 Da
  • ChemSpider ID3444915

More details:

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

3-{[(3,4-Diméthoxyphényl)sulfonyl]amino}-3-(4-méthoxyphényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(3,4-dimethoxyphenyl)sulfonyl]amino]-4-methoxy-, ethyl ester [ACD/Index Name]
Ethyl 3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-3-(4-methoxyphenyl)propanoate [ACD/IUPAC Name]
Ethyl-3-{[(3,4-dimethoxyphenyl)sulfonyl]amino}-3-(4-methoxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxy-benzenesulfonylamino)-3-(4-methoxy-phenyl)-propionic acid ethyl ester

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

A2941/0123824 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.1±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.62
ACD/KOC (pH 5.5): 1704.56
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.42
ACD/KOC (pH 7.4): 1703.08
Polar Surface Area: 109 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 343.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-011  (Modified Grain method)
    Subcooled liquid VP: 7.28E-009 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):  10.42
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.941E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1158
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2292  (months      )
   Biowin4 (Primary Survey Model) :   3.6971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5299
   Biowin6 (MITI Non-Linear Model):   0.2235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6407
 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):  9.71E-007 Pa (7.28E-009 mm Hg)
  Log Koa (Koawin est  ): 14.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  48.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5525 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.302E+004
      Log Koc:  4.362 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.394 (BCF = 24.76)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.854E+010  hours   (7.723E+008 days)
    Half-Life from Model Lake : 2.022E+011  hours   (8.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       6.32e-005       4.54         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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