ChemSpider 2D Image | Dimethyl (2R,3S,5R,6S)-2,6-bis(4-chlorophenyl)-1-methyl-4-oxo-3,5-piperidinedicarboxylate | C22H21Cl2NO5

Dimethyl (2R,3S,5R,6S)-2,6-bis(4-chlorophenyl)-1-methyl-4-oxo-3,5-piperidinedicarboxylate

  • Molecular FormulaC22H21Cl2NO5
  • Average mass450.312 Da
  • Monoisotopic mass449.079681 Da
  • ChemSpider ID8564484

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S,5R,6S)-2,6-Bis(4-chlorophényl)-1-méthyl-4-oxo-3,5-pipéridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Piperidinedicarboxylic acid, 2,6-bis(4-chlorophenyl)-1-methyl-4-oxo-, dimethyl ester, (2R,3S,5R,6S)- [ACD/Index Name]
Dimethyl (2R,3S,5R,6S)-2,6-bis(4-chlorophenyl)-1-methyl-4-oxo-3,5-piperidinedicarboxylate [ACD/IUPAC Name]
Dimethyl-(2R,3S,5R,6S)-2,6-bis(4-chlorphenyl)-1-methyl-4-oxo-3,5-piperidindicarboxylat [German] [ACD/IUPAC 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: 546.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1920.61
ACD/KOC (pH 5.5): 7749.82
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1475.79
ACD/KOC (pH 7.4): 5954.91
Polar Surface Area: 73 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 341.5±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  56.55
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.709E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -13.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3182
   Biowin2 (Non-Linear Model)     :   0.1263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7940  (months      )
   Biowin4 (Primary Survey Model) :   3.0151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9486
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.8384 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9676
      Log Koc:  3.986 

 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 = 1.488 (BCF = 30.76)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.255E+012  hours   (1.773E+011 days)
    Half-Life from Model Lake : 4.642E+013  hours   (1.934E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       7.14e-008       1.21         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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