ChemSpider 2D Image | MFCD00228278 | C11H15NO4

MFCD00228278

  • Molecular FormulaC11H15NO4
  • Average mass225.241 Da
  • Monoisotopic mass225.100113 Da
  • ChemSpider ID78583

More details:






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

17438-14-1 [RN]
2,6-Diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2,6-DIMETHYL-1,4-DIHYDRO-PYRIDINE-3,5-DICARBOXYLIC ACID DIMETHYL ESTER
241-458-3 [EINECS]
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
3,5-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, dimethyl ester [ACD/Index Name]
dimethyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate
Dimethyl 2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
More...

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

Maybridge4_001804 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 321.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.5±27.9 °C
Index of Refraction: 1.492
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.68
ACD/KOC (pH 5.5): 374.22
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.88
ACD/KOC (pH 7.4): 376.78
Polar Surface Area: 65 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 196.3±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.001  (Modified Grain method)
    Subcooled liquid VP: 0.00221 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):  4.199e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5275e+005 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 :   2.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.058E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1425
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0063  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0240  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7842
   Biowin6 (MITI Non-Linear Model):   0.7201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9188
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.295 Pa (0.00221 mm Hg)
  Log Koa (Koawin est  ): 9.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  0.000294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000368 
       Mackay model           :  0.000814 
       Octanol/air (Koa) model:  0.023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8412 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 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): 0.000591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.64
      Log Koc:  1.442 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.106 (BCF = 1.276)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+006  hours   (1.599E+005 days)
    Half-Life from Model Lake : 4.186E+007  hours   (1.744E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00487         0.836        1000       
   Water     34.5            360          1000       
   Soil      65.4            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 595 hr




                    

Click to predict properties on the Chemicalize site






Advertisement