ChemSpider 2D Image | 1-[2-(3,4-Dihydro-1(2H)-quinolinyl)-2-oxoethyl]-1H-indole-6-carbonitrile | C20H17N3O

1-[2-(3,4-Dihydro-1(2H)-quinolinyl)-2-oxoethyl]-1H-indole-6-carbonitrile

  • Molecular FormulaC20H17N3O
  • Average mass315.368 Da
  • Monoisotopic mass315.137177 Da
  • ChemSpider ID843900

More details:

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

1-[2-(3,4-Dihydro-1(2H)-chinolinyl)-2-oxoethyl]-1H-indol-6-carbonitril [German] [ACD/IUPAC Name]
1-[2-(3,4-Dihydro-1(2H)-quinoléinyl)-2-oxoéthyl]-1H-indole-6-carbonitrile [French] [ACD/IUPAC Name]
1-[2-(3,4-Dihydro-1(2H)-quinolinyl)-2-oxoethyl]-1H-indole-6-carbonitrile [ACD/IUPAC Name]
1-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-1H-indole-6-carbonitrile
1H-Indole-6-carbonitrile, 1-[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]- [ACD/Index Name]
1-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethyl)indole-6-carbonitrile
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]indole-6-carbonitrile
1-[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1H-indole-6-carbonitrile

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

A3686/0156399 [DBID]
BAS 09623684 [DBID]
MLS000065048 [DBID]
SMR000078417 [DBID]
ZINC00614812 [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: 612.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.93
ACD/KOC (pH 5.5): 2571.91
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.95
ACD/KOC (pH 7.4): 2572.01
Polar Surface Area: 49 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 256.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-008 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):  3.146
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.195E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1692
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0793
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9265
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2918 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.759E+004
      Log Koc:  4.441 

 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 = 2.218 (BCF = 165.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.147E+009  hours   (2.145E+008 days)
    Half-Life from Model Lake : 5.615E+010  hours   (2.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       6.09e-005       5.1          1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement