ChemSpider 2D Image | Bis(2-methyl-2-propanyl) 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C21H29NO4S

Bis(2-methyl-2-propanyl) 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC21H29NO4S
  • Average mass391.524 Da
  • Monoisotopic mass391.181732 Da
  • ChemSpider ID3409215

More details:

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

2,6-Diméthyl-4-(2-thiényl)-1,4-dihydro-3,5-pyridinedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-thienyl)-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
Bis(2-methyl-2-propanyl) 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
tert-butyl 5-[(tert-butyl)oxycarbonyl]-2,6-dimethyl-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.5±28.7 °C
Index of Refraction: 1.528
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6759.51
ACD/KOC (pH 5.5): 19179.27
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6771.01
ACD/KOC (pH 7.4): 19211.90
Polar Surface Area: 93 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 349.1±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.213
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.404 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 :   5.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7501
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1397  (months      )
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4215
   Biowin6 (MITI Non-Linear Model):   0.0696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3156
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0253 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.981E+004
      Log Koc:  4.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.491E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.729  years  
  Kb Half-Life at pH 7:     147.286  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.324 (BCF = 2106)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+007  hours   (8.761E+005 days)
    Half-Life from Model Lake : 2.294E+008  hours   (9.557E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.000381        0.94         1000       
   Water     5.25            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 3.78e+003 hr

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