ChemSpider 2D Image | (2S)-3-(2-Furylmethyl)-2-(pentafluorophenyl)-2,3-dihydro-4(1H)-quinazolinone | C19H11F5N2O2

(2S)-3-(2-Furylmethyl)-2-(pentafluorophenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC19H11F5N2O2
  • Average mass394.295 Da
  • Monoisotopic mass394.074066 Da
  • ChemSpider ID6539057

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(2-Furylmethyl)-2-(pentafluorophenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
(2S)-3-(2-Furylméthyl)-2-(pentafluorophényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
(2S)-3-(2-Furylmethyl)-2-(pentafluorphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 3-(2-furanylmethyl)-2,3-dihydro-2-(2,3,4,5,6-pentafluorophenyl)-, (2S)- [ACD/Index Name]

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

ZINC07112616 [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: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.6±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.76
ACD/KOC (pH 5.5): 1095.14
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.76
ACD/KOC (pH 7.4): 1095.14
Polar Surface Area: 45 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 266.2±3.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  6.531
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.456E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.5137
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1040  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4130
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6519
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  0.728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.8500 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.495E+005
      Log Koc:  5.397 

 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 = 1.740 (BCF = 54.97)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.529E+007  hours   (3.971E+006 days)
    Half-Life from Model Lake :  1.04E+009  hours   (4.332E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000127        1.1          1000       
   Water     5.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.261           3.89e+004    0          
     Persistence Time: 6.9e+003 hr

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