ChemSpider 2D Image | 7-({4-[2-(2,4-Difluorophenyl)ethyl]-1-piperazinyl}carbonyl)-1H-indole-3-carbonitrile | C22H20F2N4O

7-({4-[2-(2,4-Difluorophenyl)ethyl]-1-piperazinyl}carbonyl)-1H-indole-3-carbonitrile

  • Molecular FormulaC22H20F2N4O
  • Average mass394.417 Da
  • Monoisotopic mass394.160522 Da
  • ChemSpider ID10753563

More details:

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

1H-Indole-3-carbonitrile, 7-[[4-[2-(2,4-difluorophenyl)ethyl]-1-piperazinyl]carbonyl]- [ACD/Index Name]
7-({4-[2-(2,4-Difluorophenyl)ethyl]-1-piperazinyl}carbonyl)-1H-indole-3-carbonitrile [ACD/IUPAC Name]
7-({4-[2-(2,4-Difluorophényl)éthyl]-1-pipérazinyl}carbonyl)-1H-indole-3-carbonitrile [French] [ACD/IUPAC Name]
7-({4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl}carbonyl)-1H-indole-3-carbonitrile
7-({4-[2-(2,4-Difluorphenyl)ethyl]-1-piperazinyl}carbonyl)-1H-indol-3-carbonitril [German] [ACD/IUPAC Name]
7-(1-(2,4-difluorophenethyl)piperazine-4-carbonyl)-1H-indole-3-carbonitrile
CHEMBL207566
EMD-281014

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 22.24
ACD/KOC (pH 5.5): 207.21
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.73
ACD/KOC (pH 7.4): 919.81
Polar Surface Area: 63 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 287.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  19.59
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -16.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6937
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1829
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0505
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 18.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  1.67E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.8614 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.61E+005
      Log Koc:  5.558 

 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 = 1.070 (BCF = 11.76)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+015  hours   (6.748E+013 days)
    Half-Life from Model Lake : 1.767E+016  hours   (7.361E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       2.82e-009       1.81         1000       
   Water     16              4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.96e+003 hr

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