ChemSpider 2D Image | Dimethyl 4-(5-chloro-2-thienyl)-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate | C14H14ClNO4S

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

  • Molecular FormulaC14H14ClNO4S
  • Average mass327.783 Da
  • Monoisotopic mass327.033203 Da
  • ChemSpider ID614649

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(5-chloro-2-thienyl)-1,4-dihydro-1-methyl-, dimethyl ester [ACD/Index Name]
4-(5-Chloro-2-thiényl)-1-méthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(5-chloro-2-thienyl)-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 4-(5-chloro-2-thienyl)-1-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Dimethyl-4-(5-chlor-2-thienyl)-1-methyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
4-(5-Chloro-thiophen-2-yl)-1-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
dimethyl 4-(5-chlorothiophen-2-yl)-1-methyl-1,4-dihydropyridine-3,5-dicarboxylate
methyl 4-(5-chloro(2-thienyl))-5-(methoxycarbonyl)-1-methyl-1,4-dihydropyridine-3-carboxylate

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

A3095/0131000 [DBID]
BAS 05625144 [DBID]
EU-0047118 [DBID]
ZINC00089608 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 424.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.3±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.26
ACD/KOC (pH 5.5): 788.55
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.36
ACD/KOC (pH 7.4): 789.63
Polar Surface Area: 84 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 240.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-005 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):  21.15
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2607 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 :   6.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.609E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -9.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6068
   Biowin2 (Non-Linear Model)     :   0.9454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2190  (months      )
   Biowin4 (Primary Survey Model) :   3.3109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3661
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9553
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 12.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2054 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 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): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.4
      Log Koc:  2.936 

 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 = 1.644 (BCF = 44.07)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+008  hours   (6.622E+006 days)
    Half-Life from Model Lake : 1.734E+009  hours   (7.224E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       3.51e-005       1.9          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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