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ChemSpider 2D Image | 3-Fluoro-4-{4-[2-isobutoxy-5-(methylsulfonyl)benzoyl]-1-piperazinyl}benzonitrile | C23H26FN3O4S

3-Fluoro-4-{4-[2-isobutoxy-5-(methylsulfonyl)benzoyl]-1-piperazinyl}benzonitrile

  • Molecular FormulaC23H26FN3O4S
  • Average mass459.534 Da
  • Monoisotopic mass459.162811 Da
  • ChemSpider ID9423179

More details:

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

3-Fluor-4-{4-[2-isobutoxy-5-(methylsulfonyl)benzoyl]-1-piperazinyl}benzonitril [German] [ACD/IUPAC Name]
3-Fluoro-4-{4-[2-isobutoxy-5-(methylsulfonyl)benzoyl]-1-piperazinyl}benzonitrile [ACD/IUPAC Name]
3-Fluoro-4-{4-[2-isobutoxy-5-(méthylsulfonyl)benzoyl]-1-pipérazinyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-fluoro-4-[4-[2-(2-methylpropoxy)-5-(methylsulfonyl)benzoyl]-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 375.1±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 118.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.94
ACD/KOC (pH 5.5): 451.99
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.94
ACD/KOC (pH 7.4): 451.99
Polar Surface Area: 99 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 343.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  8.556
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -15.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1626
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3272  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1275  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2007
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0598
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 18.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  3.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9071 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6550
      Log Koc:  3.816 

 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 = 1.027 (BCF = 10.65)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.772E+014  hours   (1.988E+013 days)
    Half-Life from Model Lake : 5.206E+015  hours   (2.169E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.48e-007       3.47         1000       
   Water     17.3            4.32e+003    1000       
   Soil      82.6            8.64e+003    1000       
   Sediment  0.0984          3.89e+004    0          
     Persistence Time: 3.75e+003 hr

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