ChemSpider 2D Image | 1-(1,2-Dimethyl-1H-indol-3-yl)ethanone | C12H13NO

1-(1,2-Dimethyl-1H-indol-3-yl)ethanone

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID251878

More details:






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

1-(1,2-Dimethyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(1,2-Dimethyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
1-(1,2-Dimethyl-1H-indol-3-yl)-ethanone
1-(1,2-Diméthyl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1,2-dimethyl-1H-indol-3-yl)- [ACD/Index Name]
[33022-90-1] [RN]
1-(1,2-DIMETHYL-1H-INDOL-3-YL)ETHAN-1-ONE
1-(1,2-dimethylindol-3-yl)ethanone
33022-90-1 [RN]
33204-39-6 [RN]
More...

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

AA-504/33321033 [DBID]
BAS 00547438 [DBID]
NSC143236 [DBID]
ZINC00270393 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 334.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.2±22.3 °C
Index of Refraction: 1.568
Molar Refractivity: 57.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.97
ACD/KOC (pH 5.5): 470.14
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.97
ACD/KOC (pH 7.4): 470.14
Polar Surface Area: 22 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 35.6±7.0 dyne/cm
Molar Volume: 174.2±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) =  2.83
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)
    Subcooled liquid VP: 0.0009 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):  936.8
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  381.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.997E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -5.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7199
   Biowin2 (Non-Linear Model)     :   0.6163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3480
   Biowin6 (MITI Non-Linear Model):   0.2280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4684
 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):  0.12 Pa (0.0009 mm Hg)
  Log Koa (Koawin est  ): 7.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000902 
       Mackay model           :  0.002 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.1436 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  792.3
      Log Koc:  2.899 

 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 = 0.023 (BCF = 1.055)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  3.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.108E+004  hours   (878.5 days)
    Half-Life from Model Lake : 2.301E+005  hours   (9589 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0713          1.5          1000       
   Water     28.8            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 893 hr




                    

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