ChemSpider 2D Image | Dimethyl 1-(4-methylbenzyl)-4-(5-methyl-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C22H23NO4S

Dimethyl 1-(4-methylbenzyl)-4-(5-methyl-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID897418

More details:

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

1-(4-Méthylbenzyl)-4-(5-méthyl-2-thiényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1-[(4-methylphenyl)methyl]-4-(5-methyl-2-thienyl)-, dimethyl ester [ACD/Index Name]
Dimethyl 1-(4-methylbenzyl)-4-(5-methyl-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 1-(4-methylbenzyl)-4-(5-methyl-2-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate
Dimethyl-1-(4-methylbenzyl)-4-(5-methyl-2-thienyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-(4-Methyl-benzyl)-4-(5-methyl-thiophen-2-yl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
346716-61-8 [RN]
dimethyl 1-(4-methylbenzyl)-4-(5-methylthien-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
dimethyl 1-(4-methylbenzyl)-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
dimethyl 1-[(4-methylphenyl)methyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2488/0105777 [DBID]
ChemDiv3_013933 [DBID]
ZINC00720102 [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: 530.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.9±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1268.81
    ACD/KOC (pH 5.5): 5793.98
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1269.12
    ACD/KOC (pH 7.4): 5795.44
    Polar Surface Area: 84 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 319.8±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.1145
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1218  (months      )
   Biowin4 (Primary Survey Model) :   3.2386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2122
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6061
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.9716 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 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): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.886E+004
      Log Koc:  4.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.306 (BCF = 2022)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+009  hours   (5.496E+007 days)
    Half-Life from Model Lake : 1.439E+010  hours   (5.995E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       2.71e-005       1.5          1000       
   Water     5.34            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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