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ChemSpider 2D Image | 4-(2-Bromoethyl)-3-chloro-1,3-dihydro-2H-indol-2-one | C10H9BrClNO

4-(2-Bromoethyl)-3-chloro-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC10H9BrClNO
  • Average mass274.542 Da
  • Monoisotopic mass272.955597 Da
  • ChemSpider ID8531455

More details:

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

120427-95-4 [RN]
2H-Indol-2-one, 4-(2-bromoethyl)-3-chloro-1,3-dihydro- [ACD/Index Name]
4-(2-Bromethyl)-3-chlor-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
4-(2-Bromoethyl)-3-chloro-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
4-(2-Bromoéthyl)-3-chloro-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
4-(2-Bromoethyl)-3-chloro-1,3-dihydro-2H-indolin-2-one
[120427-95-4] [RN]
2H-Indol-2-one,4-(2-broMoethyl)-3-chloro-1,3-dihydro-
4-(2?bromoethyl)-3-chloro-1,3-dihydro-2H-indol-2-one
4-(2-bromoethyl)-3-chloranyl-1,3-dihydroindol-2-one
More...

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

CCRIS 4693 [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: 374.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.4±27.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 59.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.74
    ACD/KOC (pH 5.5): 494.35
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.74
    ACD/KOC (pH 7.4): 494.34
    Polar Surface Area: 29 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 166.6±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-007  (Modified Grain method)
    Subcooled liquid VP: 7.67E-006 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):  53.93
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.777 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7241
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2636
 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):  0.00102 Pa (7.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  0.0378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0958 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1360 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.1
      Log Koc:  2.617 

 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 = 1.558 (BCF = 36.12)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.186E+006  hours   (2.994E+005 days)
    Half-Life from Model Lake : 7.839E+007  hours   (3.266E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00118         12.1         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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