ChemSpider 2D Image | fipamezole | C14H15FN2

fipamezole

  • Molecular FormulaC14H15FN2
  • Average mass230.281 Da
  • Monoisotopic mass230.121933 Da
  • ChemSpider ID184735

More details:

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

150586-58-6 [RN]
1H-Imidazole, 5-(2-ethyl-5-fluoro-2,3-dihydro-1H-inden-2-yl)- [ACD/Index Name]
4-(2-ethyl-5-fluoro-1,3-dihydroinden-2-yl)-3H-imidazole
5-(2-Ethyl-5-fluor-2,3-dihydro-1H-inden-2-yl)-1H-imidazol [German] [ACD/IUPAC Name]
5-(2-Ethyl-5-fluoro-2,3-dihydro-1H-inden-2-yl)-1H-imidazole [ACD/IUPAC Name]
5-(2-Éthyl-5-fluoro-2,3-dihydro-1H-indén-2-yl)-1H-imidazole [French] [ACD/IUPAC Name]
fipamezole [INN]
Fipamezole, (R)-
Fipamezole, (S)-
T5RCK09KHV
More...

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

8292 [DBID]
6EN5S2015C [DBID]
81G6TON447 [DBID]
JP-1730 [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: 362.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 173.2±27.9 °C
Index of Refraction: 1.579
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 25.30
ACD/KOC (pH 5.5): 147.16
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 425.03
ACD/KOC (pH 7.4): 2472.22
Polar Surface Area: 29 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 194.5±3.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-007  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  11.22
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.1208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2363
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2032
 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):  0.00128 Pa (9.57E-006 mm Hg)
  Log Koa (Koawin est  ): 7.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  4.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0783 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.000375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4020 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.717750 E-17 cm3/molecule-sec
      Half-Life =     0.148 Days (at 7E11 mol/cm3)
      Half-Life =      3.564 Hrs
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6593
      Log Koc:  3.819 

 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 = 2.394 (BCF = 248)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.85  hours   (2.827 days)
    Half-Life from Model Lake :      867.5  hours   (36.14 days)

 Removal In Wastewater Treatment:
    Total removal:              31.41  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.57  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0458          0.978        1000       
   Water     16.2            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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