ChemSpider 2D Image | 3-(3-Formyl-1H-indol-1-yl)propanenitrile | C12H10N2O

3-(3-Formyl-1H-indol-1-yl)propanenitrile

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID1554178

More details:

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

18109-11-0 [RN]
1H-Indole-1-propanenitrile, 3-formyl- [ACD/Index Name]
3-(3-Formyl-1H-indol-1-yl)propanenitrile [ACD/IUPAC Name]
3-(3-Formyl-1H-indol-1-yl)propanenitrile [French] [ACD/IUPAC Name]
3-(3-Formyl-1H-indol-1-yl)propannitril [German] [ACD/IUPAC Name]
MFCD00484155 [MDL number]
[18109-11-0] [RN]
1H-Indole-1-propanenitrile,3-formyl-
2-(3-formyl-1H-indol-1-yl)ethyl cyanide
3-(3-formylindol-1-yl)propanenitrile
More...

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

ZINC02566358 [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: 434.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.5±23.2 °C
Index of Refraction: 1.601
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.16
ACD/KOC (pH 5.5): 288.12
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.16
ACD/KOC (pH 7.4): 288.12
Polar Surface Area: 46 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 173.6±7.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-006  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  661
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1446.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -8.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2448
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7454
   Biowin6 (MITI Non-Linear Model):   0.7756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5335
 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):  0.00572 Pa (4.29E-005 mm Hg)
  Log Koa (Koawin est  ): 10.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000524 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3209 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  413.6
      Log Koc:  2.617 

 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 = 0.711 (BCF = 5.14)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.183E+007  hours   (1.326E+006 days)
    Half-Life from Model Lake : 3.472E+008  hours   (1.447E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00027         2.69         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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