ChemSpider 2D Image | 3-Indoleacetonitrile | C10H8N2

3-Indoleacetonitrile

  • Molecular FormulaC10H8N2
  • Average mass156.184 Da
  • Monoisotopic mass156.068741 Da
  • ChemSpider ID312357

More details:






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

(1H-Indol-3-yl)acetonitrile
(3-Indolyl)acetonitrile
(indol-3-yl)acetonitrile
1H-Indol-3-ylacetonitril [German] [ACD/IUPAC Name]
1H-Indol-3-ylacetonitrile [ACD/IUPAC Name]
1H-Indol-3-ylacétonitrile [French] [ACD/IUPAC Name]
1H-Indole-3-acetonitrile [ACD/Index Name]
3-Indoleacetonitrile
3-indolyl acetonitrile
3-Indolylacetonitrile
More...

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

129453_ALDRICH [DBID]
36557_RIEDEL [DBID]
57280_FLUKA [DBID]
AI3-50105 [DBID]
bmse000488 [DBID]
BRN 0125488 [DBID]
C02938 [DBID]
CCRIS 4693 [DBID]
CCRIS 5807 [DBID]
CHEBI:17566 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00402]
    • Safety:

      20/21/22 Alfa Aesar L05455
      20/21/22 Novochemy [NC-00402]
      20/21/36/37/39 Novochemy [NC-00402]
      36/37 Alfa Aesar L05455
      6.1 Alfa Aesar L05455
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L05455
      GHS07 Biosynth I-5650
      GHS07; GHS09 Novochemy [NC-00402]
      H302; H312; H332 Biosynth I-5650
      H302-H312-H332 Alfa Aesar L05455
      H304; H332 Novochemy [NC-00402]
      HARMFUL Alfa Aesar L05455
      IRRITANT Matrix Scientific 085508
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth I-5650
      P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar L05455
      P332+P313; P305+P351+P338 Novochemy [NC-00402]
      Toxic/Harmful/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold SynQuest 3H37-1-03
      Toxic/Harmful/Keep Cold SynQuest 10398, 3H37-1-03
      Warning Alfa Aesar L05455
      Warning Biosynth I-5650
      Warning Novochemy [NC-00402]
      Xn Abblis Chemicals AB1008081
      Xn Novochemy [NC-00402]
    • Chemical Class:

      A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1<element>H</element>-indol-3-yl group. ChEBI CHEBI:17566
  • Gas Chromatography
    • Retention Index (Kovats):

      1609 (estimated with error: 83) NIST Spectra mainlib_70351, replib_234288
    • Retention Index (Normal Alkane):

      1740 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 60 min; CAS no: 771517; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 374.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 127.6±6.1 °C
Index of Refraction: 1.673
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.02
ACD/KOC (pH 5.5): 253.44
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.02
ACD/KOC (pH 7.4): 253.44
Polar Surface Area: 40 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 128.1±3.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000197  (Modified Grain method)
    MP  (exp database):  35-37 deg C
    BP  (exp database):  157-160 @ 0.2 mm Hg deg C
    Subcooled liquid VP: 0.000242 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):  1587
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  869.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.551E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -7.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9802
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3045
   Biowin6 (MITI Non-Linear Model):   0.2187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3516
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 9.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.000617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4984 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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 = 0.551 (BCF = 3.553)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+006  hours   (7.509E+004 days)
    Half-Life from Model Lake : 1.966E+007  hours   (8.192E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.008           1.72         1000       
   Water     27.9            360          1000       
   Soil      72              720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 648 hr




                    

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