ChemSpider 2D Image | CHEMBRDG-BB 6133532 | C14H17NO

CHEMBRDG-BB 6133532

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID763780

More details:

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

1-(1,3-Dimethyl-1H-indol-2-yl)-1-butanon [German] [ACD/IUPAC Name]
1-(1,3-Dimethyl-1H-indol-2-yl)-1-butanone [ACD/IUPAC Name]
1-(1,3-Diméthyl-1H-indol-2-yl)-1-butanone [French] [ACD/IUPAC Name]
1-(1,3-Dimethyl-1H-indol-2-yl)butan-1-one
1-Butanone, 1-(1,3-dimethyl-1H-indol-2-yl)- [ACD/Index Name]
425373-45-1 [RN]
CHEMBRDG-BB 6133532
1-(1,3-dimethylindol-2-yl)butan-1-one
MFCD02216496 [MDL number]

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

MLS000110239 [DBID]
SMR000106169 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 360.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 171.9±22.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.34
    ACD/KOC (pH 5.5): 1204.40
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.34
    ACD/KOC (pH 7.4): 1204.40
    Polar Surface Area: 22 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 35.1±7.0 dyne/cm
    Molar Volume: 206.4±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  20.23
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -5.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.5189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3634
   Biowin6 (MITI Non-Linear Model):   0.2367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4165
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 9.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.000579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.0443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.7132 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2824
      Log Koc:  3.451 

 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 = 1.395 (BCF = 24.85)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+004  hours   (535.1 days)
    Half-Life from Model Lake : 1.402E+005  hours   (5843 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0564          1.46         1000       
   Water     16.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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