ChemSpider 2D Image | MFCD01691961 | C20H25NO4

MFCD01691961

  • Molecular FormulaC20H25NO4
  • Average mass343.417 Da
  • Monoisotopic mass343.178345 Da
  • ChemSpider ID89759

More details:

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

1539-57-7 [RN]
3,5-Diethyl 1,4-dihydro-2,6-dimethyl-4-(phenylmethyl)-3,5-pyridinedicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(phenylmethyl)-, diethyl ester [ACD/Index Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(phenylmethyl)-, diethyl ester (9CI)
4-Benzyl-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-benzyl-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl 4-benzyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Diethyl-4-benzyl-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD01691961
1,4-Dihydro-2,6-dimethyl-4-benzylpyridine-3,5-dicarboxylic acid diethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0315717 [DBID]
NSC 220109 [DBID]
NSC220109 [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: 460.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1302.37
ACD/KOC (pH 5.5): 5887.37
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1314.98
ACD/KOC (pH 7.4): 5944.36
Polar Surface Area: 65 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 307.6±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  19.59
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.306 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 :   4.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2690
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5095
   Biowin6 (MITI Non-Linear Model):   0.1828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7495
 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):  0.00038 Pa (2.85E-006 mm Hg)
  Log Koa (Koawin est  ): 12.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00789 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1755 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6688
      Log Koc:  3.825 

 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 = 2.499 (BCF = 315.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+007  hours   (1.044E+006 days)
    Half-Life from Model Lake : 2.734E+008  hours   (1.139E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00041         0.808        1000       
   Water     10.8            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.61            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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