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ChemSpider 2D Image | 3-BUTYRYLINDOLE | C12H13NO

3-BUTYRYLINDOLE

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID81018

More details:

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

1-(1H-Indol-3-yl)-1-butanon [German] [ACD/IUPAC Name]
1-(1H-Indol-3-yl)-1-butanone [ACD/IUPAC Name]
1-(1H-Indol-3-yl)-1-butanone [French] [ACD/IUPAC Name]
1-(1H-indol-3-yl)butan-1-one
1-Butanone, 1-(1H-indol-3-yl)- [ACD/Index Name]
22582-67-8 [RN]
245-103-3 [EINECS]
3-BUTYRYLINDOLE
1-(1H-Indol-3-Yl)-Butan-1-One
1-(1H-INDOL-3-YL)BUTAN-1-ONE|1-(1H-INDOL-3-YL)BUTAN-1-ONE
More...

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

MFCD00086142 [DBID]
NSC82297 [DBID]
ZINC00191083 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 354.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 175.8±27.8 °C
    Index of Refraction: 1.612
    Molar Refractivity: 57.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.37
    ACD/KOC (pH 5.5): 1047.94
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.37
    ACD/KOC (pH 7.4): 1047.94
    Polar Surface Area: 33 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 166.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000252 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):  242.4
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-009  atm-m3/mole
   Group Method:   8.10E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6652
   Biowin2 (Non-Linear Model)     :   0.4742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4132
   Biowin6 (MITI Non-Linear Model):   0.3619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0606
 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):  0.0336 Pa (0.000252 mm Hg)
  Log Koa (Koawin est  ): 9.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-005 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00321 
       Mackay model           :  0.00709 
       Octanol/air (Koa) model:  0.0815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0565 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1012
      Log Koc:  3.005 

 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 = 0.553 (BCF = 3.569)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.891E+004  hours   (4121 days)
    Half-Life from Model Lake : 1.079E+006  hours   (4.496E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.0806          1.77         1000       
   Water     21.5            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 586 hr

    Click to predict properties on the Chemicalize site


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