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Search term: YSNSHFVEBDVNIT (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-Amino-N-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide | C22H23N3O3S

3-Amino-N-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID1270978

More details:






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

3-Amino-N-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]chinolin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(4-éthoxyphényl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydrothiéno[2,3-b]quinoléine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxamide, 3-amino-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
369396-19-0 [RN]
3-Amino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid (4-ethoxy-phenyl)-amide
3-amino-N-(4-ethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydrothieno[2,3-b]quinoline-2-carboxamide

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

ChemDiv1_028690 [DBID]
ZINC01753393 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 644.28
ACD/KOC (pH 5.5): 3561.24
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 647.86
ACD/KOC (pH 7.4): 3581.06
Polar Surface Area: 123 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 309.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  4.287
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -17.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8714
   Biowin2 (Non-Linear Model)     :   0.7440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9717  (months      )
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1635
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0106
 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):  6.91E-009 Pa (5.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  2.19E+008 
   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 = 169.4804 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   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    :  1.333E+004
      Log Koc:  4.125 

 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 = 1.820 (BCF = 66.07)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+016  hours   (9.68E+014 days)
    Half-Life from Model Lake : 2.534E+017  hours   (1.056E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       7.74e-009       1.37         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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