ChemSpider 2D Image | Tetramethyl 2,2'-[(2S,3S,4S)-5-cyano-1-ethyl-2-methoxy-1,2,3,4-tetrahydropyridine-3,4-diyl]dimalonate | C19H26N2O9

Tetramethyl 2,2'-[(2S,3S,4S)-5-cyano-1-ethyl-2-methoxy-1,2,3,4-tetrahydropyridine-3,4-diyl]dimalonate

  • Molecular FormulaC19H26N2O9
  • Average mass426.418 Da
  • Monoisotopic mass426.163818 Da
  • ChemSpider ID8797698

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2,2'-[(2S,3S,4S)-5-Cyano-1-éthyl-2-méthoxy-1,2,3,4-tétrahydropyridine-3,4-diyl]dimalonate de tétraméthyle [French] [ACD/IUPAC Name]
3,4-Pyridinediacetic acid, 5-cyano-1-ethyl-1,2,3,4-tetrahydro-2-methoxy-α,α'-bis(methoxycarbonyl)-, dimethyl ester, (2S,3S,4S)- [ACD/Index Name]
Tetramethyl 2,2'-[(2S,3S,4S)-5-cyano-1-ethyl-2-methoxy-1,2,3,4-tetrahydropyridine-3,4-diyl]dimalonate [ACD/IUPAC Name]
Tetramethyl-2,2'-[(2S,3S,4S)-5-cyan-1-ethyl-2-methoxy-1,2,3,4-tetrahydropyridin-3,4-diyl]dimalonat [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: 492.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±28.7 °C
Index of Refraction: 1.509
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.52
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 38.85
Polar Surface Area: 141 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 336.6±5.0 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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  4.463e+004
       log Kow used: -0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -16.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9956
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8008
   Biowin6 (MITI Non-Linear Model):   0.3260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5469
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 15.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.2688 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1707
      Log Koc:  3.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.376E-004  L/mol-sec
  Kb Half-Life at pH 8:     159.600  years  
  Kb Half-Life at pH 7:    1595.997  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.257E+014  hours   (2.19E+013 days)
    Half-Life from Model Lake : 5.735E+015  hours   (2.389E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.28e-010       1.13         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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