ChemSpider 2D Image | 4-Bromo-3-[(4-chlorophenyl)amino]-5-methyl-2H-indol-2-one | C15H10BrClN2O

4-Bromo-3-[(4-chlorophenyl)amino]-5-methyl-2H-indol-2-one

  • Molecular FormulaC15H10BrClN2O
  • Average mass349.610 Da
  • Monoisotopic mass347.966492 Da
  • ChemSpider ID719964

More details:

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

2H-Indol-2-one, 4-bromo-3-[(4-chlorophenyl)amino]-5-methyl- [ACD/Index Name]
4-Brom-3-[(4-chlorphenyl)amino]-5-methyl-2H-indol-2-on [German] [ACD/IUPAC Name]
4-Bromo-3-[(4-chlorophenyl)amino]-5-methyl-2H-indol-2-one [ACD/IUPAC Name]
4-Bromo-3-[(4-chlorophényl)amino]-5-méthyl-2H-indol-2-one [French] [ACD/IUPAC Name]
(3Z)-4-BROMO-3-[(4-CHLOROPHENYL)IMINO]-5-METHYL-1H-INDOL-2-ONE
330968-72-4 [RN]
4-bromo-3-(4-chloroanilino)-5-methylindol-2-one
4-Bromo-3-(4-chloro-phenylimino)-5-methyl-1,3-dihydro-indol-2-one
4-bromo-3-[(4-chlorophenyl)imino]-5-methyl-1,3-dihydro-2H-indol-2-one
K00274

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

AG-690/08980045 [DBID]
BAS 00296763 [DBID]
ZINC00342663 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 424.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.3±31.5 °C
    Index of Refraction: 1.693
    Molar Refractivity: 83.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.40
    ACD/KOC (pH 5.5): 2046.31
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.40
    ACD/KOC (pH 7.4): 2046.31
    Polar Surface Area: 41 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 216.3±7.0 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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.53E-007 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):  0.2904
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.935 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.917E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -7.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1188
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1140  (months      )
   Biowin4 (Primary Survey Model) :   3.1050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3371
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0933
 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):  4.71E-005 Pa (3.53E-007 mm Hg)
  Log Koa (Koawin est  ): 12.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0637 
       Octanol/air (Koa) model:  0.789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7744 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.535800 E-17 cm3/molecule-sec
      Half-Life =     0.746 Days (at 7E11 mol/cm3)
      Half-Life =     17.909 Hrs
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.146E+004
      Log Koc:  4.498 

 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 = 3.205 (BCF = 1605)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+006  hours   (5.102E+004 days)
    Half-Life from Model Lake : 1.336E+007  hours   (5.566E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0111          2.82         1000       
   Water     6.38            1.44e+003    1000       
   Soil      70.9            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement