ChemSpider 2D Image | MFCD03839860 | C17H15NO2

MFCD03839860

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID10517674

More details:

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

(4-Methoxyphenyl)(2-methyl-1H-indol-3-yl)methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)(2-methyl-1H-indol-3-yl)methanone [ACD/IUPAC Name]
(4-Méthoxyphényl)(2-méthyl-1H-indol-3-yl)méthanone [French] [ACD/IUPAC Name]
26211-90-5 [RN]
2-Methyl-3-(4'-methoxybenzoyl)indole
Methanone, (4-methoxyphenyl)(2-methyl-1H-indol-3-yl)- [ACD/Index Name]
MFCD03839860
(4-methoxyphenyl)-(2-methyl-1H-indol-3-yl)methanone
(4-Methoxy-phenyl)-(2-methyl-1H-indol-3-yl)-methanone
[26211-90-5] [RN]
More...

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

CCRIS 4693 [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: 445.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.5±25.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 657.52
    ACD/KOC (pH 5.5): 3619.60
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 657.52
    ACD/KOC (pH 7.4): 3619.60
    Polar Surface Area: 42 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 220.3±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-006 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):  10.27
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.022E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -9.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8146
   Biowin2 (Non-Linear Model)     :   0.8339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3434
   Biowin6 (MITI Non-Linear Model):   0.1558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5926
 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):  0.000305 Pa (2.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00983 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.262 
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.3381 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7793
      Log Koc:  3.892 

 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 = 1.415 (BCF = 25.98)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.585E+007  hours   (1.91E+006 days)
    Half-Life from Model Lake : 5.002E+008  hours   (2.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.000218        1.34         1000       
   Water     11.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement