ChemSpider 2D Image | Methyl 5-chloro-2-methoxynicotinate | C8H8ClNO3

Methyl 5-chloro-2-methoxynicotinate

  • Molecular FormulaC8H8ClNO3
  • Average mass201.607 Da
  • Monoisotopic mass201.019272 Da
  • ChemSpider ID14578302

More details:

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

3-Pyridinecarboxylic acid, 5-chloro-2-methoxy-, methyl ester [ACD/Index Name]
5-Chloro-2-méthoxynicotinate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-chloro-2-methoxynicotinate [ACD/IUPAC Name]
Methyl-5-chlor-2-methoxynicotinat [German] [ACD/IUPAC Name]
MFCD12025883 [MDL number]
[82060-51-3] [RN]
5-Chloro-2-methoxy-3-(methoxycarbonyl)pyridine
5-Chloro-2-methoxy-3-pyridinecarboxylic acid methyl ester
82060-51-3 [RN]
CD-0700
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 260.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.5±25.9 °C
    Index of Refraction: 1.521
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.70
    ACD/KOC (pH 5.5): 355.56
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.70
    ACD/KOC (pH 7.4): 355.56
    Polar Surface Area: 48 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 156.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00329  (Modified Grain method)
    Subcooled liquid VP: 0.00897 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):  1198
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90340 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.285E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6207
   Biowin2 (Non-Linear Model)     :   0.9437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6413
   Biowin6 (MITI Non-Linear Model):   0.5186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0747
 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):  1.2 Pa (0.00897 mm Hg)
  Log Koa (Koawin est  ): 7.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-006 
       Octanol/air (Koa) model:  2.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.06E-005 
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.00174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0970 E-12 cm3/molecule-sec
      Half-Life =     9.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   117.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.24
      Log Koc:  1.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.701 (BCF = 5.028)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.568E+004  hours   (1903 days)
    Half-Life from Model Lake : 4.984E+005  hours   (2.077E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.179           234          1000       
   Water     26.9            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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