ChemSpider 2D Image | MFCD00418433 | C16H25NO4

MFCD00418433

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID538697

More details:

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

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(1-methylethyl)-, diethyl ester [ACD/Index Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-isopropyl-2,6-dimethyl-, diethyl ester
4-Isopropyl-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
diethyl 4-isopropyl-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-4-isopropyl-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD00418433
1539-32-8 [RN]
2,6-Dimethyl-4-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylic acid diethyl ester
3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(1-methylethyl)-, diethyl ester
4-ISOPROPYL-2,6-DIMETHYL-1,4-2H-PYRIDINE-3,5-DICARBOXYLIC ACID DIETHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 383.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 186.0±27.9 °C
Index of Refraction: 1.481
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.02
ACD/KOC (pH 5.5): 2511.50
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.59
ACD/KOC (pH 7.4): 2534.10
Polar Surface Area: 65 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 281.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  181.5
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3088.1 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 :   9.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.460E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -7.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1091
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6172
   Biowin6 (MITI Non-Linear Model):   0.3435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8052
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 10.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9023 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 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): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484
      Log Koc:  2.685 

 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 = 1.883 (BCF = 76.45)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+006  hours   (4.432E+004 days)
    Half-Life from Model Lake :  1.16E+007  hours   (4.835E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0139          0.817        1000       
   Water     17.7            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.593           3.24e+003    0          
     Persistence Time: 702 hr

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