ChemSpider 2D Image | 1-(2-cyanoethyl)-2-phenylindole | C17H14N2

1-(2-cyanoethyl)-2-phenylindole

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID79671

More details:






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

1-(2-cyanoethyl)-2-phenylindole
19931-87-4 [RN]
1H-Indole-1-propanenitrile, 2-phenyl- [ACD/Index Name]
243-430-6 [EINECS]
2-Phenyl-1H-indole-1-propanenitrile
3-(2-Phenyl-1H-indol-1-yl)propanenitrile [ACD/IUPAC Name]
3-(2-Phényl-1H-indol-1-yl)propanenitrile [French] [ACD/IUPAC Name]
3-(2-Phenyl-1H-indol-1-yl)propannitril [German] [ACD/IUPAC Name]
3-(2-Phenyl-indol-1-yl)-propionitrile
1H-INDOLE-1-PROPANENITRILE,2-PHENYL-
More...

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

AG-690/11385293 [DBID]
BAS 00537203 [DBID]
EU-0035282 [DBID]
ZINC02495043 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.7±24.0 °C
Index of Refraction: 1.610
Molar Refractivity: 79.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1354.10
ACD/KOC (pH 5.5): 6070.65
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1354.10
ACD/KOC (pH 7.4): 6070.65
Polar Surface Area: 29 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 228.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.75E-006 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):  6.554
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.620E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0654
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2320
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1519
 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):  0.000233 Pa (1.75E-006 mm Hg)
  Log Koa (Koawin est  ): 11.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.057 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.317 
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7177 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.912E+004
      Log Koc:  4.898 

 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 = 2.287 (BCF = 193.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+006  hours   (4.792E+004 days)
    Half-Life from Model Lake : 1.255E+007  hours   (5.227E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0078          1.26         1000       
   Water     12              900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.13            8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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