ChemSpider 2D Image | MFCD02577026 | C21H22ClNO4

MFCD02577026

  • Molecular FormulaC21H22ClNO4
  • Average mass387.857 Da
  • Monoisotopic mass387.123749 Da
  • ChemSpider ID2392219

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-, di-2-propen-1-yl ester [ACD/Index Name]
4-(2-Chlorophényl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diallyle [French] [ACD/IUPAC Name]
Diallyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diallyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Diallyl-4-(2-chlorphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD02577026
3,5-bis(prop-2-en-1-yl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
335418-13-8 [RN]
AC1MJMHZ
AC1Q2DFE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40639048 [DBID]
BAS 02234121 [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: 490.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.7±28.7 °C
    Index of Refraction: 1.547
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4677.73
    ACD/KOC (pH 5.5): 14735.88
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4686.29
    ACD/KOC (pH 7.4): 14762.84
    Polar Surface Area: 65 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 328.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  1.926
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6598 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 :   2.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.717E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -9.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9373
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4451
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0566
 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):  7.51E-005 Pa (5.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  26.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6514 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.221E+004
      Log Koc:  4.625 

 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 = 3.163 (BCF = 1456)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.865E+007  hours   (2.027E+006 days)
    Half-Life from Model Lake : 5.308E+008  hours   (2.211E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.000402        0.78         1000       
   Water     8.09            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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