ChemSpider 2D Image | Diethyl 1-isopropyl-4-(4-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C20H24N2O6

Diethyl 1-isopropyl-4-(4-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC20H24N2O6
  • Average mass388.414 Da
  • Monoisotopic mass388.163422 Da
  • ChemSpider ID1089903

More details:

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

1-Isopropyl-4-(4-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1-(1-methylethyl)-4-(4-nitrophenyl)-, diethyl ester [ACD/Index Name]
Diethyl 1-isopropyl-4-(4-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl 1-isopropyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Diethyl-1-isopropyl-4-(4-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-Isopropyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
423144-31-4 [RN]
diethyl 4-(4-nitrophenyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
ethyl 5-(ethoxycarbonyl)-1-(methylethyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
MFCD03489476

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

ZINC01123366 [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: 509.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.9±30.1 °C
    Index of Refraction: 1.557
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 356.30
    ACD/KOC (pH 5.5): 2330.05
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 358.67
    ACD/KOC (pH 7.4): 2345.53
    Polar Surface Area: 102 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 48.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  0.3202
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.167 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 :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4554
   Biowin2 (Non-Linear Model)     :   0.8172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1220  (months      )
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1514
 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):  5.52E-005 Pa (4.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0543 
       Octanol/air (Koa) model:  577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7161 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.175E+004
      Log Koc:  4.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.602 (BCF = 399.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.684E+009  hours   (2.368E+008 days)
    Half-Life from Model Lake : 6.201E+010  hours   (2.584E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       3.28e-006       1.74         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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