ChemSpider 2D Image | (2R,4S)-6-Fluoro-2-methylspiro[chroman-4,4'-imidazolidine]-2',5'-dione | C12H11FN2O3

(2R,4S)-6-Fluoro-2-methylspiro[chroman-4,4'-imidazolidine]-2',5'-dione

  • Molecular FormulaC12H11FN2O3
  • Average mass250.226 Da
  • Monoisotopic mass250.075363 Da
  • ChemSpider ID153257

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4S)-6-Fluor-2-methyl-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dion [German] [ACD/IUPAC Name]
(2R,4S)-6-Fluoro-2-methyl-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione [ACD/IUPAC Name]
(2R,4S)-6-Fluoro-2-méthyl-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione [French] [ACD/IUPAC Name]
(2R,4S)-6-Fluoro-2-methylspiro[chroman-4,4'-imidazolidine]-2',5'-dione
102916-95-0 [RN]
Spiro[4H-1-benzopyran-4,4'-imidazolidine]-2',5'-dione, 6-fluoro-2,3-dihydro-2-methyl-, (2R,4S)- [ACD/Index Name]
(2R,4S)-6-FLUORO-2-METHYLSPIRO[2,3-DIHYDROCHROMENE-4,5'-IMIDAZOLIDINE]-2',4'-DIONE
(2R,4S)-6-FLUORO-2-METHYLSPIRO[2,3-DIHYDROCHROMENE-4,5-IMIDAZOLIDINE]-2,4-DIONE
(2R,4S)-6-fluoro-2-methylspiro[chromane-4,4'-imidazolidine]-2',5'-dione
(S)-6-FLUORO-2(R)-METHYLSPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E 0722 [DBID]
E 79175 [DBID]
E-0722 [DBID]
M-79175 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.612
    Molar Refractivity: 59.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 7.72
    ACD/KOC (pH 5.5): 150.30
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.68
    ACD/KOC (pH 7.4): 149.46
    Polar Surface Area: 67 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 172.1±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-007 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):  4984
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.23 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 :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0971
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1053
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1361
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 8.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.0129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3488 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 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): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.45
      Log Koc:  1.809 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.08E+006  hours   (1.7E+005 days)
    Half-Life from Model Lake : 4.451E+007  hours   (1.855E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0265          1.56         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 895 hr

    Click to predict properties on the Chemicalize site


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