ChemSpider 2D Image | (2R)-2-Hydroxypropyl methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C19H22N2O7

(2R)-2-Hydroxypropyl methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC19H22N2O7
  • Average mass390.387 Da
  • Monoisotopic mass390.142700 Da
  • ChemSpider ID2332288
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R)-2-Hydroxypropyl methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
(2R)-2-Hydroxypropyl-methyl-(4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
(4R)-2,6-Diméthyl-4-(2-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de (2R)-2-hydroxypropyle et de méthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, (2R)-2-hydroxypropyl methyl ester, (4R)- [ACD/Index Name]
145594-63-4 [RN]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-hydroxypropyl methyl ester, (R*,R*)-(±)-
3,5-PYRIDINEDICARBOXYLICACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(2-NITROPHENYL)-, 3-[(2R)-2-HYDROXYPROPYL]5-METHYL ESTER, (4R)-REL-
M-1 (α)
MP 3489
MP3489

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 549.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 285.9±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.29
ACD/KOC (pH 5.5): 1233.90
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.49
ACD/KOC (pH 7.4): 1235.66
Polar Surface Area: 131 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 303.2±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  319.6
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.291E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9722
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2685
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3545
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 17.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  1.11E+005 
   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 = 122.7048 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   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    :  203.8
      Log Koc:  2.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.024E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.459  years  
  Kb Half-Life at pH 7:      54.586  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.146 (BCF = 1.398)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.456E+014  hours   (1.023E+013 days)
    Half-Life from Model Lake : 2.679E+015  hours   (1.116E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       2.27e-007       0.804        1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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