ChemSpider 2D Image | MFCD02230133 | C22H25NO6

MFCD02230133

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID2392262

More details:

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

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-, di-2-propen-1-yl ester [ACD/Index Name]
4-(4-Hydroxy-3-méthoxyphényl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diallyle [French] [ACD/IUPAC Name]
Diallyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diallyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Diallyl-4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD02230133
3,5-bis(prop-2-en-1-yl) 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
421580-92-9 [RN]
DIALLYL 4-(4-HO-3-METHOXYPHENYL)-2,6-DI-ME-1,4-DIHYDRO-3,5-PYRIDINEDICARBOXYLATE
diprop-2-en-1-yl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02235189 [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: 541.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.82
ACD/KOC (pH 5.5): 2587.87
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 411.13
ACD/KOC (pH 7.4): 2583.52
Polar Surface Area: 94 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 339.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-011  (Modified Grain method)
    Subcooled liquid VP: 7.87E-009 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):  21.04
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3620
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6561
   Biowin6 (MITI Non-Linear Model):   0.2941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6203
 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):  1.05E-006 Pa (7.87E-009 mm Hg)
  Log Koa (Koawin est  ): 17.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  1.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0925 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.443750 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.173 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+004
      Log Koc:  4.171 

 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 = 2.162 (BCF = 145.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.94E+012  hours   (2.475E+011 days)
    Half-Life from Model Lake :  6.48E+013  hours   (2.7E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       2.23e-007       0.608        1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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