ChemSpider 2D Image | (3,4-Dimethoxyphenyl)(2-methyl-2,3-dihydro-1H-indol-1-yl)methanone | C18H19NO3

(3,4-Dimethoxyphenyl)(2-methyl-2,3-dihydro-1H-indol-1-yl)methanone

  • Molecular FormulaC18H19NO3
  • Average mass297.348 Da
  • Monoisotopic mass297.136505 Da
  • ChemSpider ID2157938

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

(3,4-Dimethoxyphenyl)(2-methyl-2,3-dihydro-1H-indol-1-yl)methanon [German] [ACD/IUPAC Name]
(3,4-Dimethoxyphenyl)(2-methyl-2,3-dihydro-1H-indol-1-yl)methanone [ACD/IUPAC Name]
(3,4-Diméthoxyphényl)(2-méthyl-2,3-dihydro-1H-indol-1-yl)méthanone [French] [ACD/IUPAC Name]
(3,4-Dimethoxy-phenyl)-(2-methyl-2,3-dihydro-indol-1-yl)-methanone
Methanone, (2,3-dihydro-2-methyl-1H-indol-1-yl)(3,4-dimethoxyphenyl)- [ACD/Index Name]
(3,4-dimethoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
(3,4-dimethoxyphenyl)-(2-methylindolin-1-yl)methanone
(3,4-dimethoxyphenyl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
1-(3,4-dimethoxybenzoyl)-2-methylindoline
1H-indole, 1-(3,4-dimethoxybenzoyl)-2,3-dihydro-2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33681039 [DBID]
BAS 00790378 [DBID]
EU-0083947 [DBID]
MLS000061337 [DBID]
SMR000070594 [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: 460.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.5±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.88
    ACD/KOC (pH 5.5): 952.78
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.88
    ACD/KOC (pH 7.4): 952.78
    Polar Surface Area: 39 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 254.6±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-008  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  33.24
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -8.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1346
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3601
   Biowin6 (MITI Non-Linear Model):   0.1321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3648
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9070 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  793.5
      Log Koc:  2.900 

 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 = 1.629 (BCF = 42.54)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+007  hours   (7.432E+005 days)
    Half-Life from Model Lake : 1.946E+008  hours   (8.108E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000605        6.28         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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