ChemSpider 2D Image | 9'-Fluoro-1,3-dimethyl-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione | C17H18FN3O3

9'-Fluoro-1,3-dimethyl-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione

  • Molecular FormulaC17H18FN3O3
  • Average mass331.341 Da
  • Monoisotopic mass331.133209 Da
  • ChemSpider ID21349565

More details:

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

9'-Fluoro-1,3-dimethyl-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione [ACD/IUPAC Name]
Spiro[pyrimidine-5(2H),4'(5'H)-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione, 9'-fluoro-1',2',3',3'a-tetrahydro-1,3-dimethyl- [ACD/Index Name]
879567-51-8 [RN]
9'-fluoro-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 477.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 83.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 8.78
    ACD/KOC (pH 5.5): 147.56
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.88
    ACD/KOC (pH 7.4): 216.48
    Polar Surface Area: 61 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 229.4±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  83.17
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.634E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -13.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5547
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2321
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4608
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 16.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  3.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0617 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  728
      Log Koc:  2.862 

 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 = 1.089 (BCF = 12.27)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+012  hours   (1.166E+011 days)
    Half-Life from Model Lake : 3.052E+013  hours   (1.271E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.1e-006        1.96         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

    Click to predict properties on the Chemicalize site


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