ChemSpider 2D Image | MRS1097 | C26H27NO4

MRS1097

  • Molecular FormulaC26H27NO4
  • Average mass417.497 Da
  • Monoisotopic mass417.194000 Da
  • ChemSpider ID8129376

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Méthyl-6-phényl-4-[(E)-2-phénylvinyl]-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-, diethyl ester [ACD/Index Name]
Diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylvinyl]-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-2-methyl-6-phenyl-4-[(E)-2-phenylvinyl]-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MRS1097
185259-16-9 [RN]
3,5-diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
MRS-1097

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5056.15
ACD/KOC (pH 5.5): 15584.24
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5060.25
ACD/KOC (pH 7.4): 15596.89
Polar Surface Area: 65 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 351.6±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  0.3654
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92162 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 :   6.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3072
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3979
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5448
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 16.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  3.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6657 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 182.2657 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.735 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.868750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    34.693748 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.987 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.793 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.879E+005
      Log Koc:  5.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.648 (BCF = 4447)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+009  hours   (7.341E+007 days)
    Half-Life from Model Lake : 1.922E+010  hours   (8.009E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.000201        0.59         1000       
   Water     4.71            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  39.7            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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