ChemSpider 2D Image | MFCD00184776 | C20H25NO4

MFCD00184776

  • Molecular FormulaC20H25NO4
  • Average mass343.417 Da
  • Monoisotopic mass343.178345 Da
  • ChemSpider ID333870

More details:






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

2,6-Diméthyl-4-(4-méthylphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
2,6-Dimethyl-4-p-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-, diethyl ester [ACD/Index Name]
36422-59-0 [RN]
Diethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD00184776
2,6-DIMETHYL-4-PARA-TOLYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLIC ACID DIETHYL ESTER
3,5-diethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
AC1L8CG1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00873826 [DBID]
BIM-0030005.P001 [DBID]
CBMicro_029986 [DBID]
EU-0011479 [DBID]
NCI60_019816 [DBID]
NSC657195 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 465.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.1±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1574.95
ACD/KOC (pH 5.5): 6754.90
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1582.30
ACD/KOC (pH 7.4): 6786.42
Polar Surface Area: 65 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 309.7±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-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):  17.54
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.844 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 :   3.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.555E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1956
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5763
   Biowin6 (MITI Non-Linear Model):   0.3113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2559
 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  ): 13.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00789 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9968 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 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    :  5995
      Log Koc:  3.778 

 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 = 2.542 (BCF = 348.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.014E+007  hours   (1.256E+006 days)
    Half-Life from Model Lake : 3.288E+008  hours   (1.37E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000341        0.809        1000       
   Water     10.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.11            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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