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Search term: MF = 'C_{27}H_{31}NO_{6}'
ChemSpider 2D Image | Diethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C27H31NO6

Diethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC27H31NO6
  • Average mass465.538 Da
  • Monoisotopic mass465.215149 Da
  • ChemSpider ID1111527

More details:

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

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-[3-methoxy-4-(phenylmethoxy)phenyl]-2,6-dimethyl-, diethyl ester [ACD/Index Name]
4-[4-(Benzyloxy)-3-méthoxyphényl]-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-4-[4-(benzyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
3,5-diethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
diethyl 4-(4-(benzyloxy)-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
diethyl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
ethyl 5-(ethoxycarbonyl)-4-[3-methoxy-4-(phenylmethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5547.34
ACD/KOC (pH 5.5): 16641.62
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5565.65
ACD/KOC (pH 7.4): 16696.58
Polar Surface Area: 83 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 402.2±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):  538.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.6299
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35421 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 :   9.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -12.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4747
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5395
   Biowin6 (MITI Non-Linear Model):   0.1671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7333
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  6.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.2380 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.701E+004
      Log Koc:  4.887 

 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 = 3.162 (BCF = 1453)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+011  hours   (5.709E+009 days)
    Half-Life from Model Lake : 1.495E+012  hours   (6.228E+010 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       2.69e-005       0.7          1000       
   Water     8.04            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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