ChemSpider 2D Image | 1-Methyl-1H-indene-1-carbonitrile | C11H9N

1-Methyl-1H-indene-1-carbonitrile

  • Molecular FormulaC11H9N
  • Average mass155.196 Da
  • Monoisotopic mass155.073502 Da
  • ChemSpider ID2034124

More details:

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

1H-Indene-1-carbonitrile, 1-methyl- [ACD/Index Name]
1-Methyl-1H-inden-1-carbonitril [German] [ACD/IUPAC Name]
1-Methyl-1H-indene-1-carbonitrile [ACD/IUPAC Name]
1-Méthyl-1H-indène-1-carbonitrile [French] [ACD/IUPAC Name]
1-methyl-1H-indene-1-carbonitrile (en)
1-methylindene-1-carbonitrile
65660-33-5 [RN]
AC1MBMH4
AGN-PC-0KKJ4N
AKOS004907830
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 296.2±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 108.6±19.8 °C
    Index of Refraction: 1.594
    Molar Refractivity: 47.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.69
    ACD/KOC (pH 5.5): 770.24
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.69
    ACD/KOC (pH 7.4): 770.24
    Polar Surface Area: 24 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 140.6±5.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00251  (Modified Grain method)
    Subcooled liquid VP: 0.00633 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):  211.9
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -4.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7967
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4354
   Biowin6 (MITI Non-Linear Model):   0.3176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1065
 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):  0.844 Pa (0.00633 mm Hg)
  Log Koa (Koawin est  ): 7.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  3.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.000245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6060 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  921.3
      Log Koc:  2.964 

 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 = 1.343 (BCF = 22.03)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      835.8  hours   (34.83 days)
    Half-Life from Model Lake :       9222  hours   (384.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           3.2          1000       
   Water     21.8            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.237           8.1e+003     0          
     Persistence Time: 966 hr

    Click to predict properties on the Chemicalize site


    Advertisement