ChemSpider 2D Image | (3Z)-5-Bromo-1,7-dimethyl-3-[2-oxo-2-(2-thienyl)ethylidene]-1,3-dihydro-2H-indol-2-one | C16H12BrNO2S

(3Z)-5-Bromo-1,7-dimethyl-3-[2-oxo-2-(2-thienyl)ethylidene]-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID1642605
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-5-Brom-1,7-dimethyl-3-[2-oxo-2-(2-thienyl)ethyliden]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-5-Bromo-1,7-dimethyl-3-[2-oxo-2-(2-thienyl)ethylidene]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-5-Bromo-1,7-diméthyl-3-[2-oxo-2-(2-thiényl)éthylidène]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 5-bromo-1,3-dihydro-1,7-dimethyl-3-[2-oxo-2-(2-thienyl)ethylidene]-, (3Z)- [ACD/Index Name]
(3Z)-5-bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
(3Z)-5-bromo-1,7-dimethyl-3-[2-oxo-2-(thiophen-2-yl)ethylidene]-1,3-dihydro-2H-indol-2-one
5-Bromo-1,7-dimethyl-3-(2-oxo-2-thiophen-2-yl-ethylidene)-1,3-dihydro-indol-2-one
695157-16-5 [RN]

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

ZINC05013585 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 467.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.5±28.7 °C
Index of Refraction: 1.723
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.36
ACD/KOC (pH 5.5): 1818.59
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.36
ACD/KOC (pH 7.4): 1818.59
Polar Surface Area: 66 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 224.6±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  7.915
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.2694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1111  (months      )
   Biowin4 (Primary Survey Model) :   3.2863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1257
 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):  1.33E-005 Pa (9.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  44.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6023 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  939.9
      Log Koc:  2.973 

 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 = 1.002 (BCF = 10.05)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.112E+009  hours   (1.713E+008 days)
    Half-Life from Model Lake : 4.486E+010  hours   (1.869E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.71e-005       6.23         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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