ChemSpider 2D Image | Ethyl 6-chloro-3,4-dimethylthieno[2,3-b]pyridine-2-carboxylate | C12H12ClNO2S

Ethyl 6-chloro-3,4-dimethylthieno[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC12H12ClNO2S
  • Average mass269.747 Da
  • Monoisotopic mass269.027740 Da
  • ChemSpider ID10825148

More details:

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

6-Chloro-3,4-diméthylthiéno[2,3-b]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
923738-50-5 [RN]
Ethyl 6-chloro-3,4-dimethylthieno[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl-6-chlor-3,4-dimethylthieno[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxylic acid, 6-chloro-3,4-dimethyl-, ethyl ester [ACD/Index Name]
6-?chloro-?3,?4-?dimethyl-?Thieno[2,?3-?b]?pyridine-?2-?carboxylic acid, ethyl ester
ethyl 6-chloro-3,4-dimethylthiopheno[2,3-b]pyridine-2-carboxylate
MFCD08691337 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.8±26.5 °C
Index of Refraction: 1.614
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 753.71
ACD/KOC (pH 5.5): 3991.21
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 753.71
ACD/KOC (pH 7.4): 3991.22
Polar Surface Area: 67 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 205.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-006  (Modified Grain method)
    Subcooled liquid VP: 4.07E-005 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):  6.654
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.888 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-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7202
   Biowin2 (Non-Linear Model)     :   0.9166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4005
   Biowin6 (MITI Non-Linear Model):   0.1357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2869
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  0.000353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.0275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6943 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3891
      Log Koc:  3.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.402 (BCF = 252.2)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5285  hours   (220.2 days)
    Half-Life from Model Lake : 5.779E+004  hours   (2408 days)

 Removal In Wastewater Treatment:
    Total removal:              31.46  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.416           18.7         1000       
   Water     14.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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