Found 1 result

Search term: QCCHBHSAIQIQGO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | imirestat | C15H8F2N2O2

imirestat

  • Molecular FormulaC15H8F2N2O2
  • Average mass286.233 Da
  • Monoisotopic mass286.055389 Da
  • ChemSpider ID59103

More details:

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

0PM69S95UQ
2,7-Difluor-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dion [German] [ACD/IUPAC Name]
2,7-Difluoro-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dione [ACD/IUPAC Name]
2,7-Difluoro-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dione [French] [ACD/IUPAC Name]
89391-50-4 [RN]
imirestat [INN]
imirestat [French] [INN]
imirestat [Spanish] [INN]
imirestatum [Latin] [INN]
Spiro[9H-fluorene-9,4'-imidazolidine]-2',5'-dione, 2,7-difluoro- [ACD/Index Name]
More...

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

6286 [DBID]
AL 1576 [DBID]
AL-1576 [DBID]
Alcon 1576 [DBID]
HOE 843 [DBID]
HOE-843 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 69.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 33.82
    ACD/KOC (pH 5.5): 432.64
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.53
    ACD/KOC (pH 7.4): 416.17
    Polar Surface Area: 58 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 180.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  86.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.812E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3826
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9476  (months      )
   Biowin4 (Primary Survey Model) :   3.2948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0062
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0050
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 11.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  0.0406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3617 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.424000 E-17 cm3/molecule-sec
      Half-Life =     0.473 Days (at 7E11 mol/cm3)
      Half-Life =     11.347 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7523
      Log Koc:  3.876 

 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 = 1.311 (BCF = 20.46)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+007  hours   (6.845E+005 days)
    Half-Life from Model Lake : 1.792E+008  hours   (7.467E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0172          1.86         1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.16            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement