ChemSpider 2D Image | {[7-Ethyl-1-(4-fluorobenzyl)-1H-indol-3-yl]methylene}malononitrile | C21H16FN3

{[7-Ethyl-1-(4-fluorobenzyl)-1H-indol-3-yl]methylene}malononitrile

  • Molecular FormulaC21H16FN3
  • Average mass329.370 Da
  • Monoisotopic mass329.132813 Da
  • ChemSpider ID923227

More details:

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

{[7-Ethyl-1-(4-fluorbenzyl)-1H-indol-3-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[7-Ethyl-1-(4-fluorobenzyl)-1H-indol-3-yl]methylene}malononitrile [ACD/IUPAC Name]
{[7-Éthyl-1-(4-fluorobenzyl)-1H-indol-3-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
2-[7-Ethyl-1-(4-fluoro-benzyl)-1H-indol-3-ylmethylene]-malononitrile
Propanedinitrile, 2-[[7-ethyl-1-[(4-fluorophenyl)methyl]-1H-indol-3-yl]methylene]- [ACD/Index Name]
2-({7-ETHYL-1-[(4-FLUOROPHENYL)METHYL]-1H-INDOL-3-YL}METHYLIDENE)PROPANEDINITRILE
2-({7-ETHYL-1-[(4-FLUOROPHENYL)METHYL]INDOL-3-YL}METHYLIDENE)PROPANEDINITRILE

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

BAS 06028717 [DBID]
ZINC00798084 [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: 543.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.7±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3868.22
ACD/KOC (pH 5.5): 12868.69
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3868.22
ACD/KOC (pH 7.4): 12868.69
Polar Surface Area: 53 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 291.4±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.06407
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -9.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4494
   Biowin2 (Non-Linear Model)     :   0.0883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8247  (months      )
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1461
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2096
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 15.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2355 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.315E+006
      Log Koc:  6.365 

 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 = 3.668 (BCF = 4652)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+008  hours   (6.658E+006 days)
    Half-Life from Model Lake : 1.743E+009  hours   (7.263E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00109         1.24         1000       
   Water     3.45            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  40.5            1.3e+004     0          
     Persistence Time: 4.5e+003 hr

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