ChemSpider 2D Image | tert-Butyl 2-{[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate | C21H25ClN2O4S

tert-Butyl 2-{[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID7893012
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Chlor-2-methoxy-6-{(E)-[(6-methyl-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)imino]methyl}phenolat [German] [ACD/IUPAC Name]
4-Chloro-2-methoxy-6-{(E)-[(6-methyl-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)imino]methyl}phenolate [ACD/IUPAC Name]
4-Chloro-2-méthoxy-6-{(E)-[(6-méthyl-3-{[(2-méthyl-2-propanyl)oxy]carbonyl}-4,5,6,7-tétrahydrothiéno[2,3-c]pyridin-6-ium-2-yl)imino]méthyl}phénolate [French] [ACD/IUPAC Name]
tert-Butyl 2-{[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
Thieno[2,3-c]pyridine-3-carboxylic acid, 2-[[(1E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]amino]-4,5,6,7-tetrahydro-6-methyl-, 1,1-dimethylethyl ester
Thieno[2,3-c]pyridinium, 2-[[(1E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]amino]-3-[(1,1-dimethylethoxy)carbonyl]-4,5,6,7-tetrahydro-6-methyl-, inner salt [ACD/Index Name]
2-[(E)-{[3-(tert-butoxycarbonyl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]imino}methyl]-4-chloro-6-methoxyphenolate
381170-74-7 [RN]
4-chloro-2-methoxy-6-[(E)-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]iminomethyl]phenolate
C21H25ClN2O4S

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

Density:
Boiling Point: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 328.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 151.03
ACD/KOC (pH 5.5): 424.60
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 2533.51
ACD/KOC (pH 7.4): 7122.72
Polar Surface Area: 104 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.41E-009 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):  11.11
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  586.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -13.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3893
   Biowin2 (Non-Linear Model)     :   0.1261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0062
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3477
 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):  3.21E-007 Pa (2.41E-009 mm Hg)
  Log Koa (Koawin est  ): 17.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34 
       Octanol/air (Koa) model:  4.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9023 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.792E+005
      Log Koc:  5.446 

 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 = 2.196 (BCF = 156.9)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+012  hours   (7.325E+010 days)
    Half-Life from Model Lake : 1.918E+013  hours   (7.991E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       6.31e-007       2.21         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr




                    

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