ChemSpider 2D Image | 1-{1-[2-(4-Chlorophenyl)ethyl]-5-hydroxy-2-methyl-1H-indol-3-yl}ethanone | C19H18ClNO2

1-{1-[2-(4-Chlorophenyl)ethyl]-5-hydroxy-2-methyl-1H-indol-3-yl}ethanone

  • Molecular FormulaC19H18ClNO2
  • Average mass327.805 Da
  • Monoisotopic mass327.102600 Da
  • ChemSpider ID585617

More details:

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

1-{1-[2-(4-Chlorophenyl)ethyl]-5-hydroxy-2-methyl-1H-indol-3-yl}ethanone [ACD/IUPAC Name]
1-{1-[2-(4-Chlorophényl)éthyl]-5-hydroxy-2-méthyl-1H-indol-3-yl}éthanone [French] [ACD/IUPAC Name]
1-{1-[2-(4-Chlorphenyl)ethyl]-5-hydroxy-2-methyl-1H-indol-3-yl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[1-[2-(4-chlorophenyl)ethyl]-5-hydroxy-2-methyl-1H-indol-3-yl]- [ACD/Index Name]
1-{1-[2-(4-chlorophenyl)ethyl]-5-hydroxy-2-methyl-1H-indol-3-yl}ethan-1-one
1-{1-[2-(4-CHLOROPHENYL)ETHYL]-5-HYDROXY-2-METHYLINDOL-3-YL}ETHANONE
3-acetyl-1-[2-(4-chlorophenyl)ethyl]-5-hydroxy-2-methylindole

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

A2612/0111054 [DBID]
ZINC00034482 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 276.6±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 92.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1582.73
ACD/KOC (pH 5.5): 6787.46
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1556.43
ACD/KOC (pH 7.4): 6674.65
Polar Surface Area: 42 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 265.8±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-008 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):  1.175
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -10.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6410
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1523  (months      )
   Biowin4 (Primary Survey Model) :   3.0899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0182
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0925
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 16.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  2.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3467 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.615E+005
      Log Koc:  5.208 

 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 = 2.459 (BCF = 287.6)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+009  hours   (1.407E+008 days)
    Half-Life from Model Lake : 3.683E+010  hours   (1.535E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       4.61e-005       1.26         1000       
   Water     5.38            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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