ChemSpider 2D Image | N-(4-chlorobenzyl)-7-methyl-2-(4-morpholinylmethyl)-4-oxo-4,7-dihydrothieno(2,3-b)pyridine-5-carboxamide | C21H22ClN3O3S

N-(4-chlorobenzyl)-7-methyl-2-(4-morpholinylmethyl)-4-oxo-4,7-dihydrothieno(2,3-b)pyridine-5-carboxamide

  • Molecular FormulaC21H22ClN3O3S
  • Average mass431.936 Da
  • Monoisotopic mass431.107025 Da
  • ChemSpider ID439745

More details:

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

N-(4-Chlorbenzyl)-7-methyl-2-(4-morpholinylmethyl)-4-oxo-4,7-dihydrothieno[2,3-b]pyridin-5-carboxamid [German] [ACD/IUPAC Name]
N-(4-chlorobenzyl)-7-methyl-2-(4-morpholinylmethyl)-4-oxo-4,7-dihydrothieno(2,3-b)pyridine-5-carboxamide
N-(4-Chlorobenzyl)-7-methyl-2-(4-morpholinylmethyl)-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-7-méthyl-2-(4-morpholinylméthyl)-4-oxo-4,7-dihydrothiéno[2,3-b]pyridine-5-carboxamide [French] [ACD/IUPAC Name]
N-(4-chlorobenzyl)-7-methyl-2-(morpholin-4-ylmethyl)-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamide
Thieno[2,3-b]pyridine-5-carboxamide, N-[(4-chlorophenyl)methyl]-4,7-dihydro-7-methyl-2-(4-morpholinylmethyl)-4-oxo- [ACD/Index Name]
292144-10-6 [RN]
7-Methyl-2-morpholin-4-ylmethyl-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid 4-chloro-benzylamide
7-Methyl-2-morpholin-4-ylmethyl-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylic acid, 4-chloro-benzylamide
CHEMBL440033
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS165759 [DBID]
AIDS-165759 [DBID]
PHA-243672 [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: 643.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.8±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 8.01
ACD/KOC (pH 5.5): 128.16
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 243.43
Polar Surface Area: 90 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 314.7±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  6.682
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6293 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.931E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -19.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1814
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4431  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6567  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4753
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0579
 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):  5.73E-009 Pa (4.3E-011 mm Hg)
  Log Koa (Koawin est  ): 22.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  523 
       Octanol/air (Koa) model:  3.12E+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 = 173.3791 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1684
      Log Koc:  3.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.680 (BCF = 4.784)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+017  hours   (3.473E+016 days)
    Half-Life from Model Lake : 9.092E+018  hours   (3.788E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.22e-010       1.47         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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