ChemSpider 2D Image | 4,7-Dichloro-3-hydroxy-1-(4-methoxybenzyl)-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one | C19H17Cl2NO4

4,7-Dichloro-3-hydroxy-1-(4-methoxybenzyl)-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC19H17Cl2NO4
  • Average mass394.249 Da
  • Monoisotopic mass393.053467 Da
  • ChemSpider ID5000128

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

2H-Indol-2-one, 4,7-dichloro-1,3-dihydro-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(2-oxopropyl)- [ACD/Index Name]
4,7-Dichlor-3-hydroxy-1-(4-methoxybenzyl)-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
4,7-Dichloro-3-hydroxy-1-(4-methoxybenzyl)-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
4,7-Dichloro-3-hydroxy-1-(4-méthoxybenzyl)-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
4,7-dichloro-3-hydroxy-1-(4-methoxybenzyl)-3-(2-oxopropyl)indolin-2-one
4,7-dichloro-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one
4,7-dichloro-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(2-oxopropyl)indol-2-one
4,7-dichloro-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(2-oxopropyl)indolin-2-one
879048-43-8 [RN]
AC1O6EJV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 14404713 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 652.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 348.7±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.91
    ACD/KOC (pH 5.5): 919.30
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 96.82
    ACD/KOC (pH 7.4): 918.39
    Polar Surface Area: 67 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 278.9±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 3.05E-011 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):  22.25
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.176E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3600
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5678  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1026
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7975
 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):  4.07E-009 Pa (3.05E-011 mm Hg)
  Log Koa (Koawin est  ): 14.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  738 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8911 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.4
      Log Koc:  2.027 

 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 = 1.260 (BCF = 18.21)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.879E+010  hours   (2.866E+009 days)
    Half-Life from Model Lake : 7.504E+011  hours   (3.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00197         6.96         1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.83e+003 hr

    Click to predict properties on the Chemicalize site


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