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Search term: MF = 'C_{17}H_{21}NO_{5}S'
ChemSpider 2D Image | Dimethyl 1-(2-methoxyethyl)-4-(3-methyl-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C17H21NO5S

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

  • Molecular FormulaC17H21NO5S
  • Average mass351.417 Da
  • Monoisotopic mass351.114044 Da
  • ChemSpider ID1617653

More details:

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

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

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

A3050/0128792 [DBID]
BAS 04379717 [DBID]
EU-0079759 [DBID]
ZINC02731816 [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: 465.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.15
ACD/KOC (pH 5.5): 606.02
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.16
ACD/KOC (pH 7.4): 606.14
Polar Surface Area: 93 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 285.7±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-007  (Modified Grain method)
    Subcooled liquid VP: 4.62E-006 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):  31.69
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6508.5 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 :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.881E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4853
   Biowin2 (Non-Linear Model)     :   0.8428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4314
   Biowin6 (MITI Non-Linear Model):   0.1313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1301
 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):  0.000616 Pa (4.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.1870 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 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): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.9
      Log Koc:  2.498 

 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 = 1.358 (BCF = 22.81)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.127E+009  hours   (2.97E+008 days)
    Half-Life from Model Lake : 7.775E+010  hours   (3.24E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       1.49e-006       1.32         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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