ChemSpider 2D Image | Diallyl 2,6-dimethyl-4-(5-methyl-2-furyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C20H23NO5

Diallyl 2,6-dimethyl-4-(5-methyl-2-furyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC20H23NO5
  • Average mass357.400 Da
  • Monoisotopic mass357.157623 Da
  • ChemSpider ID2165858

More details:

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

2,6-Diméthyl-4-(5-méthyl-2-furyl)-1,4-dihydro-3,5-pyridinedicarboxylate de diallyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(5-methyl-2-furanyl)-, di-2-propen-1-yl ester [ACD/Index Name]
Diallyl 2,6-dimethyl-4-(5-methyl-2-furyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diallyl 2,6-dimethyl-4-(5-methyl-2-furyl)-1,4-dihydropyridine-3,5-dicarboxylate
Diallyl-2,6-dimethyl-4-(5-methyl-2-furyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
3,5-bis(prop-2-en-1-yl) 2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
373613-62-8 [RN]
bis(prop-2-enyl) 2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
diprop-2-en-1-yl 2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

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

BAS 02235155 [DBID]
BIM-0002880.P001 [DBID]
CBMicro_002870 [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: 471.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.8±28.7 °C
    Index of Refraction: 1.523
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1096.11
    ACD/KOC (pH 5.5): 5215.37
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1098.22
    ACD/KOC (pH 7.4): 5225.44
    Polar Surface Area: 78 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 315.7±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  12.36
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.396 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 :   3.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.718E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1889
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5545
   Biowin6 (MITI Non-Linear Model):   0.2132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1648
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.3684 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.161 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.187500 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.600 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.242E+004
      Log Koc:  4.351 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.121E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.959  years  
  Kb Half-Life at pH 7:      19.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.603 (BCF = 400.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.145E+007  hours   (1.31E+006 days)
    Half-Life from Model Lake :  3.43E+008  hours   (1.429E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000336        0.565        1000       
   Water     10.6            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.89            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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