ChemSpider 2D Image | 6-chloroacetyl-1-(2,2-dimethylpropanoyl)indole | C15H16ClNO2

6-chloroacetyl-1-(2,2-dimethylpropanoyl)indole

  • Molecular FormulaC15H16ClNO2
  • Average mass277.746 Da
  • Monoisotopic mass277.086945 Da
  • ChemSpider ID8032562

More details:

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

1-(6-(2-Chloroacetyl)-1H-indol-1-yl)-2,2-dimethylpropan-1-one
1-[6-(2-Chloroacétyl)-1H-indol-1-yl]-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-[6-(Chloracetyl)-1H-indol-1-yl]-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-[6-(Chloroacetyl)-1H-indol-1-yl]-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-[6-(Chloroacetyl)-1H-indol-1-yl]-2,2-dimethylpropan-1-one
116621-13-7 [RN]
1-Propanone, 1-[6-(2-chloroacetyl)-1H-indol-1-yl]-2,2-dimethyl- [ACD/Index Name]
6-chloroacetyl-1-(2,2-dimethylpropanoyl)indole
1-[6-(2-CHLOROACETYL)INDOL-1-YL]-2,2-DIMETHYLPROPAN-1-ONE
MFCD09033128 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.5±20.9 °C
Index of Refraction: 1.569
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.40
ACD/KOC (pH 5.5): 1839.45
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.40
ACD/KOC (pH 7.4): 1839.45
Polar Surface Area: 39 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 234.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-005 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):  42.47
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.404E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -7.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3268
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1776  (months      )
   Biowin4 (Primary Survey Model) :   3.1707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5946
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2424 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  753.3
      Log Koc:  2.877 

 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 = 0.795 (BCF = 6.234)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+006  hours   (6.799E+004 days)
    Half-Life from Model Lake :  1.78E+007  hours   (7.417E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0031          1.8          1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.292           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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