ChemSpider 2D Image | Dimethyl 4-chloro-2,6-pyridinedicarboxylate | C9H8ClNO4

Dimethyl 4-chloro-2,6-pyridinedicarboxylate

  • Molecular FormulaC9H8ClNO4
  • Average mass229.617 Da
  • Monoisotopic mass229.014191 Da
  • ChemSpider ID207693

More details:

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

2,6-Pyridinedicarboxylic acid, 4-chloro-, dimethyl ester [ACD/Index Name]
4-Chloro-2,6-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
5371-70-0 [RN]
Dimethyl 4-chloro-2,6-pyridinedicarboxylate [ACD/IUPAC Name]
dimethyl 4-chloropyridine-2,6-dicarboxylate
Dimethyl-4-chlor-2,6-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD02612781 [MDL number]
[5371-70-0] [RN]
2,6-dimethyl 4-chloropyridine-2,6-dicarboxylate
4-chloropyridine-2,6-dicarboxylic acid dimethyl ester
More...

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

AG-205/01798054 [DBID]
E4 [DBID]
NSC41773 [DBID]
ZINC01673569 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.6±26.5 °C
Index of Refraction: 1.532
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 125.63
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 125.63
Polar Surface Area: 65 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 170.4±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00353  (Modified Grain method)
    Subcooled liquid VP: 0.00469 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):  1.169e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2733e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.123E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -8.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6496
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7064
   Biowin6 (MITI Non-Linear Model):   0.5961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0686
 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):  0.625 Pa (0.00469 mm Hg)
  Log Koa (Koawin est  ): 8.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E-006 
       Octanol/air (Koa) model:  8.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000384 
       Octanol/air (Koa) model:  0.00679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4479 E-12 cm3/molecule-sec
      Half-Life =    23.879 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.84
      Log Koc:  1.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.088E+006  hours   (1.704E+005 days)
    Half-Life from Model Lake :  4.46E+007  hours   (1.858E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00296         573          1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

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