ChemSpider 2D Image | 6-Methoxyindole-3-acetonitrile | C11H10N2O

6-Methoxyindole-3-acetonitrile

  • Molecular FormulaC11H10N2O
  • Average mass186.210 Da
  • Monoisotopic mass186.079315 Da
  • ChemSpider ID686782

More details:

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

(6-Methoxy-1H-indol-3-yl)acetonitril [German] [ACD/IUPAC Name]
(6-Methoxy-1H-indol-3-yl)acetonitrile [ACD/IUPAC Name]
(6-Méthoxy-1H-indol-3-yl)acétonitrile [French] [ACD/IUPAC Name]
1H-Indole-3-acetonitrile, 6-methoxy- [ACD/Index Name]
2-(6-methoxy-1H-indol-3-yl)acetonitrile
23084-35-7 [RN]
3-Cyanomethyl-6-methoxy-1H-indole
6-Methoxy-1H-indole-3-acetonitrile
6-Methoxyindole-3-acetonitrile
[23084-35-7] [RN]
More...

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

CCRIS 4693 [DBID]
MLS000105014 [DBID]
SMR000054943 [DBID]
ZINC00281913 [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: 408.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.7±24.6 °C
    Index of Refraction: 1.638
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 12.95
    ACD/KOC (pH 5.5): 217.68
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 12.95
    ACD/KOC (pH 7.4): 217.68
    Polar Surface Area: 49 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 152.1±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-006  (Modified Grain method)
    Subcooled liquid VP: 6.58E-005 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):  975.7
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  488.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0978
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4026
   Biowin6 (MITI Non-Linear Model):   0.2853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5455
 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):  0.00877 Pa (6.58E-005 mm Hg)
  Log Koa (Koawin est  ): 10.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000342 
       Octanol/air (Koa) model:  0.0128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0071 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  791.9
      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 = 0.613 (BCF = 4.101)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.329E+007  hours   (1.387E+006 days)
    Half-Life from Model Lake : 3.632E+008  hours   (1.513E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000259        1.28         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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