ChemSpider 2D Image | 1-(2-Chlorobenzyl)-3-hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one | C18H16ClNO3

1-(2-Chlorobenzyl)-3-hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC18H16ClNO3
  • Average mass329.777 Da
  • Monoisotopic mass329.081879 Da
  • ChemSpider ID2181373

More details:






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

1-(2-Chlorbenzyl)-3-hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[(2-chlorophenyl)methyl]-1,3-dihydro-3-hydroxy-3-(2-oxopropyl)- [ACD/Index Name]
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)-2,3-dihydro-1H-indol-2-one
1-[(2-chlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
330830-78-9 [RN]
AC1MEQSR
AGN-PC-0JW8W2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0008637 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.6±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.31
ACD/KOC (pH 5.5): 400.05
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.30
ACD/KOC (pH 7.4): 399.99
Polar Surface Area: 58 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 243.0±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-012  (Modified Grain method)
    Subcooled liquid VP: 6.02E-010 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):  228.4
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1656.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -10.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.0401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9750  (months      )
   Biowin4 (Primary Survey Model) :   3.2364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1091
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6845
 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):  8.03E-008 Pa (6.02E-010 mm Hg)
  Log Koa (Koawin est  ): 12.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3701 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.45
      Log Koc:  1.956 

 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 = 0.702 (BCF = 5.033)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.755E+009  hours   (1.148E+008 days)
    Half-Life from Model Lake : 3.005E+010  hours   (1.252E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00592         11           1000       
   Water     27.3            1.44e+003    1000       
   Soil      72.6            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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