ChemSpider 2D Image | 1-Indanecarbonitrile | C10H9N

1-Indanecarbonitrile

  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID2283443

More details:

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

1H-Indene-1-carbonitrile, 2,3-dihydro- [ACD/Index Name]
1-Indancarbonitril [German] [ACD/IUPAC Name]
1-Indanecarbonitrile [ACD/IUPAC Name]
1-Indanecarbonitrile [French] [ACD/IUPAC Name]
2,3-dihydro-1H-indene-1-carbonitrile
247-718-2 [EINECS]
26452-97-1 [RN]
Indane-1-carbonitrile
[26452-97-1] [RN]
AC1MI0WI
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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: 1.1±0.1 g/cm3
    Boiling Point: 289.1±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 105.6±14.3 °C
    Index of Refraction: 1.573
    Molar Refractivity: 43.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 21.05
    ACD/KOC (pH 5.5): 308.15
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 21.05
    ACD/KOC (pH 7.4): 308.15
    Polar Surface Area: 24 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 45.3±5.0 dyne/cm
    Molar Volume: 131.0±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00666  (Modified Grain method)
    Subcooled liquid VP: 0.0106 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):  382.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.283E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -4.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0410
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3450
   Biowin6 (MITI Non-Linear Model):   0.3730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2456
 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):  1.41 Pa (0.0106 mm Hg)
  Log Koa (Koawin est  ): 6.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  9.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-005 
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  7.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7602 E-12 cm3/molecule-sec
      Half-Life =     1.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  603.2
      Log Koc:  2.780 

 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 = 1.159 (BCF = 14.43)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      441.8  hours   (18.41 days)
    Half-Life from Model Lake :       4921  hours   (205 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            33.1         1000       
   Water     23.8            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 947 hr

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