ChemSpider 2D Image | Dimethyl 4-(2,3-dimethoxyphenyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C22H27NO7

Dimethyl 4-(2,3-dimethoxyphenyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC22H27NO7
  • Average mass417.452 Da
  • Monoisotopic mass417.178741 Da
  • ChemSpider ID542536

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(2,3-dimethoxyphenyl)-1,4-dihydro-1-[(tetrahydro-2-furanyl)methyl]-, dimethyl ester [ACD/Index Name]
4-(2,3-Diméthoxyphényl)-1-(tétrahydro-2-furanylméthyl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4-(2,3-Dimethoxy-phenyl)-1-(tetrahydro-furan-2-ylmethyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
Dimethyl 4-(2,3-dimethoxyphenyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-(2,3-dimethoxyphenyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
dimethyl 4-(2,3-dimethoxyphenyl)-1-(tetrahydrofuran-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
methyl 4-(2,3-dimethoxyphenyl)-5-(methoxycarbonyl)-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxylate

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

A2618/0111329 [DBID]
AG-205/40776005 [DBID]
BAS 04378709 [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: 526.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.49
ACD/KOC (pH 5.5): 483.44
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.50
ACD/KOC (pH 7.4): 483.56
Polar Surface Area: 84 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 340.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  10.76
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  499.66 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 :   8.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -14.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1025  (months      )
   Biowin4 (Primary Survey Model) :   3.4913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6147
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9239
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 17.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  3.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.7681 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  644.7
      Log Koc:  2.809 

 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 = 1.415 (BCF = 25.99)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+013  hours   (5.658E+011 days)
    Half-Life from Model Lake : 1.481E+014  hours   (6.172E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.84e-009       1.27         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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