ChemSpider 2D Image | Dimethyl [(1R,2S)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)-2-methyl-3-oxopropyl]malonate | C23H25ClO5

Dimethyl [(1R,2S)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)-2-methyl-3-oxopropyl]malonate

  • Molecular FormulaC23H25ClO5
  • Average mass416.895 Da
  • Monoisotopic mass416.139038 Da
  • ChemSpider ID5650601

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1R,2S)-1-(4-Chlorophényl)-3-(2,4-diméthylphényl)-2-méthyl-3-oxopropyl]malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl [(1R,2S)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)-2-methyl-3-oxopropyl]malonate [ACD/IUPAC Name]
Dimethyl-[(1R,2S)-1-(4-chlorphenyl)-3-(2,4-dimethylphenyl)-2-methyl-3-oxopropyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(1R,2S)-1-(4-chlorophenyl)-3-(2,4-dimethylphenyl)-2-methyl-3-oxopropyl]-, dimethyl ester [ACD/Index Name]

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

ZINC04694041 [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: 530.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 177.1±29.1 °C
Index of Refraction: 1.548
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3921.06
ACD/KOC (pH 5.5): 12994.27
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3920.90
ACD/KOC (pH 7.4): 12993.76
Polar Surface Area: 70 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 350.2±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  0.05282
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -9.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8858
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1047  (months      )
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3138
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6777
 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):  5.15E-005 Pa (3.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.678 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3271 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.109E+004
      Log Koc:  4.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E-005  L/mol-sec
  Kb Half-Life at pH 8:     319.199  years  
  Kb Half-Life at pH 7:    3191.994  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.660 (BCF = 457.1)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+008  hours   (5.254E+006 days)
    Half-Life from Model Lake : 1.376E+009  hours   (5.732E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.000109        9.75         1000       
   Water     4.26            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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