ChemSpider 2D Image | 3-Formyl-5-cyano-1H-indole | C10H6N2O

3-Formyl-5-cyano-1H-indole

  • Molecular FormulaC10H6N2O
  • Average mass170.167 Da
  • Monoisotopic mass170.048019 Da
  • ChemSpider ID26517

More details:

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

17380-18-6 [RN]
1H-Indole-5-carbonitrile, 3-formyl- [ACD/Index Name]
3-Formyl-1H-indol-5-carbonitril [German] [ACD/IUPAC Name]
3-Formyl-1H-indole-5-carbonitrile [ACD/IUPAC Name]
3-Formyl-1H-indole-5-carbonitrile [French] [ACD/IUPAC Name]
3-Formyl-5-cyano-1H-indole
5-Cyanoindole-3-carboxaldehyde
5-Cyanoindole-3-carboxyaldehyde
[17380-18-6] [RN]
1h-indole-5-carbonitrile,3-formyl-
More...

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

MFCD01719101 [DBID]
BRN 0389069 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 429.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±23.2 °C
Index of Refraction: 1.674
Molar Refractivity: 47.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.19
ACD/KOC (pH 5.5): 208.43
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.19
ACD/KOC (pH 7.4): 208.43
Polar Surface Area: 57 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 127.3±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 8.95E-005 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):  2492
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  679.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-011  atm-m3/mole
   Group Method:   8.68E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -9.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2582
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7218
   Biowin6 (MITI Non-Linear Model):   0.7448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0119 Pa (8.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  0.00589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.009 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4467 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.1
      Log Koc:  2.076 

 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 = 0.316 (BCF = 2.068)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.799E+006  hours   (3.666E+005 days)
    Half-Life from Model Lake : 9.599E+007  hours   (4E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00188         9.71         1000       
   Water     31.4            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 633 hr

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