ChemSpider 2D Image | 6-Fluoro-2-hydroxy-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione | C11H9FN2O4

6-Fluoro-2-hydroxy-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione

  • Molecular FormulaC11H9FN2O4
  • Average mass252.199 Da
  • Monoisotopic mass252.054642 Da
  • ChemSpider ID170141

More details:

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

6-Fluor-2-hydroxy-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dion [German] [ACD/IUPAC Name]
6-Fluoro-2-hydroxy-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione [ACD/IUPAC Name]
6-Fluoro-2-hydroxy-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione [French] [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2',5'-dione, 6-fluoro-2,3-dihydro-2-hydroxy- [ACD/Index Name]
104029-13-2 [RN]
2-HO-Sorbinil
2HSB
2-Hydroxysorbinil
Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2',5'-dione,6-fluoro-2,3-dihydro-2-hydroxy-

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: 1.662
Molar Refractivity: 56.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.02
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.61
Polar Surface Area: 88 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 153.3±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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  1.114e+004
       log Kow used: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35096 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.021E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -12.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2549
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0762
 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):  1.88E-008 Pa (1.41E-010 mm Hg)
  Log Koa (Koawin est  ): 11.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  160 
       Octanol/air (Koa) model:  0.0649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.7110 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.199000 E-17 cm3/molecule-sec
      Half-Life =     0.956 Days (at 7E11 mol/cm3)
      Half-Life =     22.939 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+011  hours   (6.189E+009 days)
    Half-Life from Model Lake :  1.62E+012  hours   (6.751E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000776        1.28         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 968 hr

Click to predict properties on the Chemicalize site


Advertisement