Found 273 results

Search term: MF = 'C_{20}H_{23}ClN_{2}O_{6}'
ChemSpider 2D Image | Diethyl 4-(4-chloro-3-nitrophenyl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate | C20H23ClN2O6

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

  • Molecular FormulaC20H23ClN2O6
  • Average mass422.859 Da
  • Monoisotopic mass422.124451 Da
  • ChemSpider ID3580517

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(4-chloro-3-nitrophenyl)-1,4-dihydro-1-(1-methylethyl)-, diethyl ester [ACD/Index Name]
4-(4-Chloro-3-nitrophényl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-(4-chloro-3-nitrophenyl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl 4-(4-chloro-3-nitrophenyl)-1-isopropyl-1,4-dihydropyridine-3,5-dicarboxylate
Diethyl-4-(4-chlor-3-nitrophenyl)-1-isopropyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
4-(4-Chloro-3-nitro-phenyl)-1-isopropyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
423142-12-5 [RN]
diethyl 4-(4-chloro-3-nitrophenyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
diethyl 4-(4-chloro-3-nitrophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
ethyl 4-(4-chloro-3-nitrophenyl)-5-(ethoxycarbonyl)-1-(methylethyl)-1,4-dihydropyridine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0098895 [DBID]
ZINC02796917 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 516.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.3±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 793.70
    ACD/KOC (pH 5.5): 4135.20
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 798.02
    ACD/KOC (pH 7.4): 4157.70
    Polar Surface Area: 102 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 328.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.05509
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4551 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 :   1.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -11.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2565
   Biowin2 (Non-Linear Model)     :   0.2676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8393  (months      )
   Biowin4 (Primary Survey Model) :   3.0653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0476
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4583
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 16.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  3.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.3442 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 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): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.942E+004
      Log Koc:  4.288 

 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 = 3.098 (BCF = 1254)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.026E+009  hours   (3.344E+008 days)
    Half-Life from Model Lake : 8.756E+010  hours   (3.648E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       5.38e-006       1.74         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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