ChemSpider 2D Image | Methyl 5-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)-2-chlorobenzoate | C19H18ClN3O4S

Methyl 5-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)-2-chlorobenzoate

  • Molecular FormulaC19H18ClN3O4S
  • Average mass419.882 Da
  • Monoisotopic mass419.070648 Da
  • ChemSpider ID870082

More details:

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

5-({[3-Amino-4-(méthoxyméthyl)-6-méthylthiéno[2,3-b]pyridin-2-yl]carbonyl}amino)-2-chlorobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl]amino]-2-chloro-, methyl ester [ACD/Index Name]
Methyl 5-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)-2-chlorobenzoate [ACD/IUPAC Name]
Methyl-5-({[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl]carbonyl}amino)-2-chlorbenzoat [German] [ACD/IUPAC Name]
5-[(3-Amino-4-methoxymethyl-6-methyl-thieno[2,3-b]pyridine-2-carbonyl)-amino]-2-chloro-benzoic acid methyl ester
662162-75-6 [RN]
JXWKALUQWHURNW-UHFFFAOYSA-N
methyl 5-(3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamido)-2-chlorobenzoate

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

AM-879/42240322 [DBID]
BAS 07385686 [DBID]
ZINC00665924 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 534.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 181.34
    ACD/KOC (pH 5.5): 1179.27
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.68
    ACD/KOC (pH 7.4): 2345.54
    Polar Surface Area: 132 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 292.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-014  (Modified Grain method)
    Subcooled liquid VP: 2.49E-011 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):  3.811
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.799E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -19.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2231
   Biowin2 (Non-Linear Model)     :   0.0494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9322  (months      )
   Biowin4 (Primary Survey Model) :   3.3243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1972
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4173
 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):  3.32E-009 Pa (2.49E-011 mm Hg)
  Log Koa (Koawin est  ): 22.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  904 
       Octanol/air (Koa) model:  5.36E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6824 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1484
      Log Koc:  3.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.158E-001  L/mol-sec
  Kb Half-Life at pH 8:      69.260  days   
  Kb Half-Life at pH 7:       1.896  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.808 (BCF = 64.23)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.881E+017  hours   (2.45E+016 days)
    Half-Life from Model Lake : 6.416E+018  hours   (2.673E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       6.68e-010       1.24         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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