ChemSpider 2D Image | Dimethyl 4-(2-butoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C22H29NO5

Dimethyl 4-(2-butoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID536318

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(2-butoxyphenyl)-1,4-dihydro-1,2,6-trimethyl-, dimethyl ester [ACD/Index Name]
4-(2-Butoxyphényl)-1,2,6-triméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(2-butoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-(2-butoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
Pyridine-3,5-dicarboxylic acid, 1,4-dihydro-4-(2-butoxyphenyl)-1,2,6-trimethyl-, dimethyl ester
4-(2-Butoxy-phenyl)-1,2,6-trimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
dimethyl 4-(2-butoxyphenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
DIMETHYL 4-(2-BUTOXYPHENYL)-1,2,6-TRIMETHYL-4H-PYRIDINE-3,5-DICARBOXYLATE

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

BIM-0047640.P001 [DBID]
CBMicro_047400 [DBID]
MixCom6_002344 [DBID]
MLS000111725 [DBID]
SMR000107647 [DBID]
ZINC02757892 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.0±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1060.48
ACD/KOC (pH 5.5): 5089.17
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1065.65
ACD/KOC (pH 7.4): 5113.96
Polar Surface Area: 65 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 349.0±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):  437.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 9.98E-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):  0.1254
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.932 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 :   5.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -9.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0012
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5311
   Biowin6 (MITI Non-Linear Model):   0.2429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8973
 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):  0.000133 Pa (9.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.449 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3341 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 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): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.275E+004
      Log Koc:  4.106 

 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 = 3.326 (BCF = 2118)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.047E+008  hours   (8.529E+006 days)
    Half-Life from Model Lake : 2.233E+009  hours   (9.305E+007 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       6.35e-005       0.878        1000       
   Water     6.94            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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