ChemSpider 2D Image | 4-CHLORO-1-(4-CHLOROPHENYL)-1-OXOBUTAN-2-YL 3-[(4-METHOXYPHENYL)CARBAMOYL]PROPANOATE | C21H21Cl2NO5

4-CHLORO-1-(4-CHLOROPHENYL)-1-OXOBUTAN-2-YL 3-[(4-METHOXYPHENYL)CARBAMOYL]PROPANOATE

  • Molecular FormulaC21H21Cl2NO5
  • Average mass438.301 Da
  • Monoisotopic mass437.079681 Da
  • ChemSpider ID2683178

More details:

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

4-[(4-Méthoxyphényl)amino]-4-oxobutanoate de 4-chloro-1-(4-chlorophényl)-1-oxo-2-butanyle [French] [ACD/IUPAC Name]
4-Chlor-1-(4-chlorphenyl)-1-oxo-2-butanyl-4-[(4-methoxyphenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-Chloro-1-(4-chlorophenyl)-1-oxo-2-butanyl 4-[(4-methoxyphenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
4-CHLORO-1-(4-CHLOROPHENYL)-1-OXOBUTAN-2-YL 3-[(4-METHOXYPHENYL)CARBAMOYL]PROPANOATE
Butanoic acid, 4-[(4-methoxyphenyl)amino]-4-oxo-, 3-chloro-1-(4-chlorobenzoyl)propyl ester [ACD/Index Name]
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(4-methoxyanilino)-4-oxobutanoate
3-chloro-1-(4-chlorobenzoyl)propyl 4-[(4-methoxyphenyl)amino]-4-oxobutanoate
489444-26-0 [RN]
4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl 4-((4-methoxyphenyl)amino)-4-oxobutanoate
4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl 4-[(4-methoxyphenyl)amino]-4-oxobutanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 645.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 343.9±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 111.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 976.37
    ACD/KOC (pH 5.5): 4803.52
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 976.43
    ACD/KOC (pH 7.4): 4803.81
    Polar Surface Area: 82 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 332.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.8911
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.155E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7681
   Biowin2 (Non-Linear Model)     :   0.8149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8562  (months      )
   Biowin4 (Primary Survey Model) :   3.4387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4119
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0956
 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):  4.4E-008 Pa (3.3E-010 mm Hg)
  Log Koa (Koawin est  ): 17.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.2 
       Octanol/air (Koa) model:  8.69E+004 
   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 =  19.9313 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.440 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    :  1730
      Log Koc:  3.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.356E-002  L/mol-sec
  Kb Half-Life at pH 8:     239.046  days   
  Kb Half-Life at pH 7:       6.545  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.433 (BCF = 27.08)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.452E+012  hours   (1.021E+011 days)
    Half-Life from Model Lake : 2.674E+013  hours   (1.114E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.06e-005       12.9         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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