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Search term: 15085-20-8 (Found by approved synonym)
ChemSpider 2D Image | 7-methyl-4-indancarbonitrile | C11H11N

7-methyl-4-indancarbonitrile

  • Molecular FormulaC11H11N
  • Average mass157.212 Da
  • Monoisotopic mass157.089142 Da
  • ChemSpider ID76484

More details:

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

15085-20-8 [RN]
1H-Indene-4-carbonitrile, 2,3-dihydro-7-methyl- [ACD/Index Name]
2,3-Dihydro-7-methyl-1H-indene-4-carbonitrile
7-Methyl-4-indancarbonitril [German] [ACD/IUPAC Name]
7-methyl-4-indancarbonitrile
7-Methyl-4-indanecarbonitrile [ACD/IUPAC Name]
7-Méthyl-4-indanecarbonitrile [French] [ACD/IUPAC Name]
7-Methylindane-4-carbonitrile
1530-65-0 [RN]
170737-46-9 [RN]
More...

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

NSC 229345 [DBID]
NSC229345 [DBID]
W6ZRS54SCX [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: 299.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 135.4±16.8 °C
    Index of Refraction: 1.568
    Molar Refractivity: 47.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 384.00
    ACD/KOC (pH 5.5): 2463.01
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 384.00
    ACD/KOC (pH 7.4): 2463.01
    Polar Surface Area: 24 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 146.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00374  (Modified Grain method)
    Subcooled liquid VP: 0.00811 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):  34.85
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-005  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -2.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1437
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2823
   Biowin6 (MITI Non-Linear Model):   0.2237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0901
 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):  1.08 Pa (0.00811 mm Hg)
  Log Koa (Koawin est  ): 6.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  5.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  4.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2318 E-12 cm3/molecule-sec
      Half-Life =     2.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  997.3
      Log Koc:  2.999 

 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 = 2.042 (BCF = 110.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      69.89  hours   (2.912 days)
    Half-Life from Model Lake :      867.6  hours   (36.15 days)

 Removal In Wastewater Treatment:
    Total removal:              14.94  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.24  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            49.1         1000       
   Water     17.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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