ChemSpider 2D Image | A-278637 | C17H15BrFNO3S

A-278637

  • Molecular FormulaC17H15BrFNO3S
  • Average mass412.273 Da
  • Monoisotopic mass410.993988 Da
  • ChemSpider ID8063541
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(9S) 1,1-Dioxyde de 9-(3-bromo-4-fluorophényl)-2,3,5,6,7,9-hexahydrothiéno[3,2-b]quinoléin-8(4H)-one [French] [ACD/IUPAC Name]
(9S)-9-(3-Brom-4-fluorphenyl)-2,3,5,6,7,9-hexahydrothieno[3,2-b]chinolin-8(4H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
(9S)-9-(3-Bromo-4-fluorophenyl)-2,3,5,6,7,9-hexahydrothieno[3,2-b]quinolin-8(4H)-one 1,1-dioxide [ACD/IUPAC Name]
227609-66-7 [RN]
A-278637
Thieno[3,2-b]quinolin-8(4H)-one, 9-(3-bromo-4-fluorophenyl)-2,3,5,6,7,9-hexahydro-, 1,1-dioxide, (9S)- [ACD/Index Name]
(9S)-9-(3-bromo-4-fluoro-phenyl)-1,1-diketo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
(9S)-9-(3-bromo-4-fluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
(9S)-9-(3-bromo-4-fluoro-phenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

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

TM1S7YDA00 [DBID]
UNII:TM1S7YDA00 [DBID]
UNII-TM1S7YDA00 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 617.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.2±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.25
ACD/KOC (pH 5.5): 541.37
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.25
ACD/KOC (pH 7.4): 541.37
Polar Surface Area: 72 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 242.1±5.0 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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  627.5
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  757.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1537
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6723  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0657
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3462
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  4.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5855 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9282
      Log Koc:  3.968 

 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 = 0.761 (BCF = 5.766)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.99E+009  hours   (4.162E+008 days)
    Half-Life from Model Lake :  1.09E+011  hours   (4.541E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       3.11e-005       0.751        1000       
   Water     26.2            4.32e+003    1000       
   Soil      73.7            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.75e+003 hr




                    

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