ChemSpider 2D Image | tert-butyl 6-chloronicotinate | C10H12ClNO2

tert-butyl 6-chloronicotinate

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID9696135

More details:

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

115309-57-4 [RN]
2-Methyl-2-propanyl 6-chloronicotinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6-chlornicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 6-chloro-, 1,1-dimethylethyl ester [ACD/Index Name]
6-Chloronicotinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 6-chloronicotinate
[115309-57-4] [RN]
6-Chloronicotinic acid methyl ester
6-Chloronicotinic acid t-butyl ester
6-chloro-nicotinic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 270.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 117.5±21.8 °C
    Index of Refraction: 1.515
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.24
    ACD/KOC (pH 5.5): 752.28
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.24
    ACD/KOC (pH 7.4): 752.28
    Polar Surface Area: 39 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 182.1±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00368  (Modified Grain method)
    Subcooled liquid VP: 0.00926 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):  204.3
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3503.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.064E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -3.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2991
   Biowin2 (Non-Linear Model)     :   0.2104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2343  (months      )
   Biowin4 (Primary Survey Model) :   3.4309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4864
   Biowin6 (MITI Non-Linear Model):   0.2577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3875
 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):  1.23 Pa (0.00926 mm Hg)
  Log Koa (Koawin est  ): 6.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  5.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.78E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  4.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7391 E-12 cm3/molecule-sec
      Half-Life =    14.471 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.338 (BCF = 21.76)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      173.7  hours   (7.237 days)
    Half-Life from Model Lake :       2017  hours   (84.06 days)

 Removal In Wastewater Treatment:
    Total removal:               3.87  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            347          1000       
   Water     18.7            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.216           1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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