ChemSpider 2D Image | Indole-2-carbonitrile, 3-methyl- | C10H8N2

Indole-2-carbonitrile, 3-methyl-

  • Molecular FormulaC10H8N2
  • Average mass156.184 Da
  • Monoisotopic mass156.068741 Da
  • ChemSpider ID515827

More details:

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

13006-59-2 [RN]
1H-Indole-2-carbonitrile, 3-methyl- [ACD/Index Name]
1H-Indole-2-carbonitrile,3-methyl-
3-Methyl-1H-indol-2-carbonitril [German] [ACD/IUPAC Name]
3-Methyl-1H-indole-2-carbonitrile [ACD/IUPAC Name]
3-Méthyl-1H-indole-2-carbonitrile [French] [ACD/IUPAC Name]
Indole-2-carbonitrile, 3-methyl-
[13006-59-2] [RN]
1H-Indole-2-carbonitrile, 3-methyl- (9CI)
3-methyl-1H-indole-2-carbonitrile (en)
More...

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

CCRIS 4693 [DBID]
ZINC03847681 [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: 355.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 123.1±7.5 °C
Index of Refraction: 1.650
Molar Refractivity: 47.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.18
ACD/KOC (pH 5.5): 319.96
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.18
ACD/KOC (pH 7.4): 319.96
Polar Surface Area: 40 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 130.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00047 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):  565.3
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -6.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0349
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3935
   Biowin6 (MITI Non-Linear Model):   0.2766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0627 Pa (0.00047 mm Hg)
  Log Koa (Koawin est  ): 8.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-005 
       Octanol/air (Koa) model:  8.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00173 
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.00713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0193 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00277 (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 = 0.955 (BCF = 9.012)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.743E+004  hours   (3226 days)
    Half-Life from Model Lake : 8.448E+005  hours   (3.52E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0678          6.11         1000       
   Water     22.1            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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