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ChemSpider 2D Image | 2,7-Difluoro-4,5-dimethoxy-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dione | C17H12F2N2O4

2,7-Difluoro-4,5-dimethoxy-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dione

  • Molecular FormulaC17H12F2N2O4
  • Average mass346.285 Da
  • Monoisotopic mass346.076508 Da
  • ChemSpider ID144154

More details:

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

2,7-Difluor-4,5-dimethoxy-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dion [German] [ACD/IUPAC Name]
2,7-Difluoro-4,5-dimethoxy-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dione [ACD/IUPAC Name]
2,7-Difluoro-4,5-diméthoxy-2'H,5'H-spiro[fluorene-9,4'-imidazolidine]-2',5'-dione [French] [ACD/IUPAC Name]
Spiro[9H-fluorene-9,4'-imidazolidine]-2',5'-dione, 2,7-difluoro-4,5-dimethoxy- [ACD/Index Name]
139911-05-0 [RN]
2,7-Difluoro-4,5-dimethoxyspiro-(9H-fluorene-9,4'-imidazoline)-2',5'-dione
2,7-DIFLUORO-4,5-DIMETHOXYSPIRO[FLUORENE-9,4'-IMIDAZOLIDINE]-2',5'-DIONE
2,7-difluoro-4,5-dimethoxyspiro[fluorene-9,5'-imidazolidine]-2',4'-dione
Spiro(9H-fluorene-9,14'-imidazolidine)-2',5'-dione, 2,7-difluoro-4,5-dimethoxy-
SPIRO[9H-FLUORENE-9,4'-IMIDAZOLIDINE]-2',5'-DIONE,2,7-DIFLUORO-4,5-DIMETHOXY-

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

AL 4114 [DBID]
AL-4114 [DBID]
ALO 4114 [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: 1.651
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.00
ACD/KOC (pH 5.5): 434.33
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.93
ACD/KOC (pH 7.4): 433.44
Polar Surface Area: 77 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 223.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  132
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.424 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 :   3.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6267
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7481  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0106
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0744
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  1.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.2103 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.720000 E-17 cm3/molecule-sec
      Half-Life =     0.308 Days (at 7E11 mol/cm3)
      Half-Life =      7.394 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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 = 0.827 (BCF = 6.716)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+009  hours   (1.371E+008 days)
    Half-Life from Model Lake : 3.591E+010  hours   (1.496E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00179         1.14         1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 2.84e+003 hr

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