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

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

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID1642524
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-[2-(5-Brom-2-thienyl)-2-oxoethyliden]-5,7-dimethyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-[2-(5-Bromo-2-thienyl)-2-oxoethylidene]-5,7-dimethyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-[2-(5-Bromo-2-thiényl)-2-oxoéthylidène]-5,7-diméthyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[2-(5-bromo-2-thienyl)-2-oxoethylidene]-1,3-dihydro-5,7-dimethyl-, (3Z)- [ACD/Index Name]
(3Z)-3-[2-(5-bromo-2-thienyl)-2-keto-ethylidene]-5,7-dimethyl-oxindole
(3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1,3-dihydro-2H-indol-2-one
3-[2-(5-Bromo-thiophen-2-yl)-2-oxo-ethylidene]-5,7-dimethyl-1,3-dihydro-indol-2-one

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

MLS000594195 [DBID]
SMR000143214 [DBID]
ZINC02845026 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 527.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.6±30.1 °C
Index of Refraction: 1.716
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 378.82
ACD/KOC (pH 5.5): 2439.21
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.82
ACD/KOC (pH 7.4): 2439.15
Polar Surface Area: 74 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 225.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  1.92
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.105 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 :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.277E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.3964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0363  (months      )
   Biowin4 (Primary Survey Model) :   3.2177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1676
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3225
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 16.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  4.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8543 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.483 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1201
      Log Koc:  3.079 

 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 = 1.557 (BCF = 36.03)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.632E+010  hours   (3.18E+009 days)
    Half-Life from Model Lake : 8.326E+011  hours   (3.469E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       5.85e-006       4.55         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement