ChemSpider 2D Image | 5-(1,3-Benzodioxol-5-yl)-2-[(2-fluorobenzyl)sulfanyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione | C25H20FN3O4S

5-(1,3-Benzodioxol-5-yl)-2-[(2-fluorobenzyl)sulfanyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione

  • Molecular FormulaC25H20FN3O4S
  • Average mass477.507 Da
  • Monoisotopic mass477.115845 Da
  • ChemSpider ID2646975

More details:

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

5-(1,3-Benzodioxol-5-yl)-2-[(2-fluorbenzyl)sulfanyl]-5,8,9,10-tetrahydropyrimido[4,5-b]chinolin-4,6(1H,7H)-dion [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-2-[(2-fluorobenzyl)sulfanyl]-5,8,9,10-tétrahydropyrimido[4,5-b]quinoléine-4,6(1H,7H)-dione [French] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-2-[(2-fluorobenzyl)sulfanyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione [ACD/IUPAC Name]
5-(1,3-benzodioxol-5-yl)-2-[(2-fluorobenzyl)sulfanyl]-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
Pyrimido[4,5-b]quinoline-4,6(1H,7H)-dione, 5-(1,3-benzodioxol-5-yl)-2-[[(2-fluorophenyl)methyl]thio]-5,8,9,10-tetrahydro- [ACD/Index Name]
pyrimido[4,5-b]quinoline-4,6(3H,7H)-dione, 5-(1,3-benzodioxol-5-yl)-2-[[(2-fluorophenyl)methyl]thio]-5,8,9,10-tetrahydro-
5-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methylsulfanyl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
5-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[(2-fluorophenyl)methylthio]-3,5,7,8,9,10-hexahydropyrimidino[4,5-b]quinoline-4,6-dione
5-Benzo[1,3]dioxol-5-yl-2-(2-fluoro-benzylsulfanyl)-5,8,9,10-tetrahydro-3H,7H-pyrimido[4,5-b]quinoline-4,6-dione

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

ZINC00959857 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 673.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.1±34.3 °C
Index of Refraction: 1.754
Molar Refractivity: 123.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.33
ACD/KOC (pH 5.5): 1906.10
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.73
ACD/KOC (pH 7.4): 1958.05
Polar Surface Area: 114 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 302.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-018  (Modified Grain method)
    Subcooled liquid VP: 2.13E-014 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):  16.32
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.707E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -16.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8238
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4500
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9432
 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):  2.84E-012 Pa (2.13E-014 mm Hg)
  Log Koa (Koawin est  ): 18.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+006 
       Octanol/air (Koa) model:  9.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 519.1672 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.834 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.683748 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.782 Min
   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    :  5.916E+004
      Log Koc:  4.772 

 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 = 0.910 (BCF = 8.135)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.724E+015  hours   (7.184E+013 days)
    Half-Life from Model Lake : 1.881E+016  hours   (7.838E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000325        0.319        1000       
   Water     21.1            4.32e+003    1000       
   Soil      78.8            8.64e+003    1000       
   Sediment  0.0964          3.89e+004    0          
     Persistence Time: 3.17e+003 hr

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