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Search term: MF = 'C_{20}H_{18}N_{2}O_{2}S'
ChemSpider 2D Image | 3-amino-2-benzoyl-7,7-dimethyl-6H,8H-thieno[2,3-b]quinolin-5-one | C20H18N2O2S

3-amino-2-benzoyl-7,7-dimethyl-6H,8H-thieno[2,3-b]quinolin-5-one

  • Molecular FormulaC20H18N2O2S
  • Average mass350.434 Da
  • Monoisotopic mass350.108887 Da
  • ChemSpider ID1111576

More details:

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

3-amino-2-benzoyl-7,7-dimethyl-5H,6H,7H,8H-thieno[2,3-b]quinolin-5-one
3-amino-2-benzoyl-7,7-dimethyl-6H,8H-thieno[2,3-b]quinolin-5-one
3-Amino-2-benzoyl-7,7-dimethyl-7,8-dihydrothieno[2,3-b]chinolin-5(6H)-on [German] [ACD/IUPAC Name]
3-Amino-2-benzoyl-7,7-diméthyl-7,8-dihydrothiéno[2,3-b]quinoléin-5(6H)-one [French] [ACD/IUPAC Name]
3-Amino-2-benzoyl-7,7-dimethyl-7,8-dihydrothieno[2,3-b]quinolin-5(6H)-one [ACD/IUPAC Name]
Thieno[2,3-b]quinolin-5(6H)-one, 3-amino-2-benzoyl-7,8-dihydro-7,7-dimethyl- [ACD/Index Name]
308290-48-4 [RN]
3-amino-2-benzoyl-7,7-dimethyl-6,8-dihydrothieno[2,3-b]quinolin-5-one
3-Amino-2-benzoyl-7,7-dimethyl-7,8-dihydro-6H-thieno[2,3-b]quinolin-5-one
3-amino-7,7-dimethyl-2-(phenylcarbonyl)-6,7,8-trihydrothiopheno[2,3-b]quinolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_005017 [DBID]
ZINC01157125 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 588.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.9±30.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 637.50
    ACD/KOC (pH 5.5): 3529.56
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.30
    ACD/KOC (pH 7.4): 3567.21
    Polar Surface Area: 101 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 268.4±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):  497.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-008 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):  9.838
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6924
   Biowin2 (Non-Linear Model)     :   0.1561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2141  (months      )
   Biowin4 (Primary Survey Model) :   3.1924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8363
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  1.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1850 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.231E+004
      Log Koc:  4.090 

 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 = 0.981 (BCF = 9.582)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+012  hours   (4.434E+010 days)
    Half-Life from Model Lake : 1.161E+013  hours   (4.837E+011 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       1.96e-007       1.75         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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