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

5-Bromo-3-[(3-chloro-4-methylphenyl)amino]-2H-indol-2-one

  • Molecular FormulaC15H10BrClN2O
  • Average mass349.610 Da
  • Monoisotopic mass347.966492 Da
  • ChemSpider ID720016

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

2H-Indol-2-one, 5-bromo-3-[(3-chloro-4-methylphenyl)amino]- [ACD/Index Name]
2H-indol-2-one, 5-bromo-3-[(3-chloro-4-methylphenyl)imino]-1,3-dihydro-, (3E)-
5-Brom-3-[(3-chlor-4-methylphenyl)amino]-2H-indol-2-on [German] [ACD/IUPAC Name]
5-Bromo-3-[(3-chloro-4-methylphenyl)amino]-2H-indol-2-one [ACD/IUPAC Name]
5-Bromo-3-[(3-chloro-4-méthylphényl)amino]-2H-indol-2-one [French] [ACD/IUPAC Name]
(3E)-5-bromo-3-[(3-chloro-4-methylphenyl)imino]-1,3-dihydro-2H-indol-2-one
(3Z)-5-bromo-3-[(3-chloro-4-methylphenyl)imino]-1,3-dihydro-2H-indol-2-one
(3Z)-5-BROMO-3-[(3-CHLORO-4-METHYLPHENYL)IMINO]-1H-INDOL-2-ONE
(3Z)-5-bromo-3-[(3-chloro-4-methylphenyl)imino]-2,3-dihydro-1H-indol-2-one
2H-indol-2-one, 5-bromo-3-[(3-chloro-4-methylphenyl)imino]-1,3-dihydro-, (3Z)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00313297 [DBID]
ZINC00342777 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 412.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.3±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: 3.02
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 349.35
    ACD/KOC (pH 5.5): 2301.80
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 349.35
    ACD/KOC (pH 7.4): 2301.80
    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):  456.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.84E-009  (Modified Grain method)
        Subcooled liquid VP: 3.34E-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) =  1.2095 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 :   6.29E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.251E-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:  -7.590  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.660
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1734
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0391  (months      )
       Biowin4 (Primary Survey Model) :   3.0365  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2981
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3636
     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):  4.45E-005 Pa (3.34E-007 mm Hg)
      Log Koa (Koawin est  ): 12.660
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0674 
           Octanol/air (Koa) model:  1.12 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.709 
           Mackay model           :  0.843 
           Octanol/air (Koa) model:  0.989 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  98.5468 E-12 cm3/molecule-sec
          Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.302 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
          Half-Life =     3.974 Days (at 7E11 mol/cm3)
          Half-Life =     95.367 Hrs
       Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.248E+004
          Log Koc:  4.796 
    
     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:  6.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.74E+006  hours   (7.252E+004 days)
        Half-Life from Model Lake : 1.899E+007  hours   (7.911E+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       0.00857         2.53         1000       
       Water     6.31            1.44e+003    1000       
       Soil      71.3            2.88e+003    1000       
       Sediment  22.4            1.3e+004     0          
         Persistence Time: 3.27e+003 hr
    
    
    
    
                        

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