ChemSpider 2D Image | Methyl N-({[(2E)-3-(3,4-dichlorophenyl)-2-propenoyl]oxy}acetyl)-D-leucinate | C18H21Cl2NO5

Methyl N-({[(2E)-3-(3,4-dichlorophenyl)-2-propenoyl]oxy}acetyl)-D-leucinate

  • Molecular FormulaC18H21Cl2NO5
  • Average mass402.269 Da
  • Monoisotopic mass401.079681 Da
  • ChemSpider ID7098921

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Leucine, N-[2-[[(2E)-3-(3,4-dichlorophenyl)-1-oxo-2-propen-1-yl]oxy]acetyl]-, methyl ester [ACD/Index Name]
Methyl N-({[(2E)-3-(3,4-dichlorophenyl)-2-propenoyl]oxy}acetyl)-D-leucinate [ACD/IUPAC Name]
Methyl-N-({[(2E)-3-(3,4-dichlorphenyl)-2-propenoyl]oxy}acetyl)-D-leucinat [German] [ACD/IUPAC Name]
N-(2-{[(2E)-3-(3,4-Dichlorophényl)-2-propenoyl]oxy}acétyl)-D-leucinate de méthyle [French] [ACD/IUPAC Name]

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

ZINC07692308 [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: 549.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 509.47
ACD/KOC (pH 5.5): 3015.48
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 509.46
ACD/KOC (pH 7.4): 3015.44
Polar Surface Area: 82 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 316.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 6.74E-008 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):  0.4467
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7497
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1232  (months      )
   Biowin4 (Primary Survey Model) :   3.6000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3776
   Biowin6 (MITI Non-Linear Model):   0.0683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1444
 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):  8.99E-006 Pa (6.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1216 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.7816 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.490 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3707
      Log Koc:  3.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.788E-002  L/mol-sec
  Kb Half-Life at pH 8:     287.704  days   
  Kb Half-Life at pH 7:       7.877  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.746 (BCF = 557.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+009  hours   (6.178E+007 days)
    Half-Life from Model Lake : 1.617E+010  hours   (6.74E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       6.15e-005       5.84         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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