ChemSpider 2D Image | 3-[(4-Fluorophenyl)sulfonyl]-2-imino-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one | C22H19FN4O4S

3-[(4-Fluorophenyl)sulfonyl]-2-imino-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one

  • Molecular FormulaC22H19FN4O4S
  • Average mass454.474 Da
  • Monoisotopic mass454.111115 Da
  • ChemSpider ID12281033

More details:

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

3-[(4-Fluorophenyl)sulfonyl]-2-imino-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one [ACD/IUPAC Name]
3-[(4-Fluorophényl)sulfonyl]-2-imino-1-(tétrahydro-2-furanylméthyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one [French] [ACD/IUPAC Name]
3-[(4-fluorophenyl)sulfonyl]-2-imino-1-(tetrahydrofuran-2-ylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one
3-[(4-Fluorphenyl)sulfonyl]-2-imino-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-on [German] [ACD/IUPAC Name]
5H-Dipyrido[1,2-a:2',3'-d]pyrimidin-5-one, 3-[(4-fluorophenyl)sulfonyl]-1,2-dihydro-2-imino-1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
3-(4-Fluoro-benzenesulfonyl)-2-imino-1-(tetrahydro-furan-2-ylmethyl)-1,2-dihydro-1,9,10a-triaza-anthracen-10-one
3-(4-fluorophenyl)sulfonyl-2-imino-1-(oxolan-2-ylmethyl)dipyrido[1,2-d:3',4'-f]pyrimidin-5-one
3-[(4-fluorophenyl)sulfonyl]-2-imino-1-(oxolan-2-ylmethyl)-1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-5-one
844453-95-8 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 609.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.5±34.3 °C
    Index of Refraction: 1.719
    Molar Refractivity: 115.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.54
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.82
    ACD/KOC (pH 7.4): 52.74
    Polar Surface Area: 112 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 63.9±7.0 dyne/cm
    Molar Volume: 293.9±7.0 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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-014  (Modified Grain method)
    Subcooled liquid VP: 8.58E-012 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):  1625
       log Kow used: -1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.410E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7250  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3096
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0330
 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):  1.14E-009 Pa (8.58E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.7273 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.032 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  1.255E+005
      Log Koc:  5.099 

 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: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.307E+014  hours   (9.614E+012 days)
    Half-Life from Model Lake : 2.517E+015  hours   (1.049E+014 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       9.87e-006       0.904        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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