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ChemSpider 2D Image | 5-Cyanoindole | C9H6N2

5-Cyanoindole

  • Molecular FormulaC9H6N2
  • Average mass142.157 Da
  • Monoisotopic mass142.053101 Da
  • ChemSpider ID25604

More details:






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

1H-Indol-5-carbonitril [German] [ACD/IUPAC Name]
1H-Indole-5-carbonitrile [ACD/Index Name] [ACD/IUPAC Name]
1H-Indole-5-carbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
5-Cyano indole
5-Cyanoindole
Indole-5-carbonitrile
12135-22-7 [RN]
15861-23-1 [RN]
15861-24-2 [RN]
15861-24-2?
More...

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

C92006_ALDRICH [DBID]
MFCD00005669 [DBID]
ZINC00157017 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-06384]
    • Safety:

      20/21/22 Novochemy [NC-06384]
      20/21/36/37/39 Novochemy [NC-06384]
      22-36/37/38 Alfa Aesar B21810
      26-36/37 Alfa Aesar B21810
      AIR SENSITIVE, IRRITANT-HARMFUL, LIGHT SENSITIVE Matrix Scientific 008677
      Danger Biosynth C-8840
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar B21810
      GHS06 Biosynth C-8840
      GHS07; GHS09 Novochemy [NC-06384]
      H301; H311; H315; H319; H332; H335 Biosynth C-8840
      H302-H315-H319-H335 Alfa Aesar B21810
      H332; H403 Novochemy [NC-06384]
      Irritant SynQuest 10407, 3H37-1-05
      P261; P280; P301+P310; P302+P352; P304+P340; P305+P351+P338 Biosynth C-8840
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21810
      P332+P313; P305+P351+P338 Novochemy [NC-06384]
      Warning Alfa Aesar B21810
      Warning Novochemy [NC-06384]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B21810
      Xn Novochemy [NC-06384]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 350.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 121.9±5.6 °C
Index of Refraction: 1.675
Molar Refractivity: 42.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.04
ACD/KOC (pH 5.5): 387.99
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.04
ACD/KOC (pH 7.4): 387.99
Polar Surface Area: 40 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 114.0±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) =  1.60
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000155  (Modified Grain method)
    MP  (exp database):  106-108 deg C
    Subcooled liquid VP: 0.000964 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):  413.4
       log Kow used: 2.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-009  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.013E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (exp database)
  Log Kaw used:  -6.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9869
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4020
   Biowin6 (MITI Non-Linear Model):   0.3222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.129 Pa (0.000964 mm Hg)
  Log Koa (Koawin est  ): 8.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  0.000168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000842 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1920 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.9
      Log Koc:  2.772 

 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 = 1.133 (BCF = 13.57)
       log Kow used: 2.38 (expkow database)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.231E+004  hours   (1763 days)
    Half-Life from Model Lake : 4.617E+005  hours   (1.924E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.224           9.44         1000       
   Water     21.6            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 637 hr




                    

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