ChemSpider 2D Image | fluproquazone | C18H17FN2O

fluproquazone

  • Molecular FormulaC18H17FN2O
  • Average mass296.339 Da
  • Monoisotopic mass296.132477 Da
  • ChemSpider ID35289

More details:

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

2(1H)-Quinazolinone, 4-(4-fluorophenyl)-7-methyl-1-(1-methylethyl)- [ACD/Index Name]
4-(4-Fluorophenyl)-1-isopropyl-7-methyl-2(1H)-quinazolinone [ACD/IUPAC Name]
4-(4-Fluorophényl)-1-isopropyl-7-méthyl-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
4-(4-Fluorophenyl)-1-isopropyl-7-methylquinazolin-2(1H)-one
4-(4-fluorophenyl)-7-methyl-1-(propan-2-yl)quinazolin-2(1H)-one
4-(4-Fluorphenyl)-1-isopropyl-7-methyl-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
40507-23-1 [RN]
arthrisin
fluproquazone [Wiki]
U4K85O58HD
More...

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

4500 [DBID]
BRN 0891838 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.9±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 85.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.74
ACD/KOC (pH 5.5): 835.12
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.75
ACD/KOC (pH 7.4): 835.15
Polar Surface Area: 33 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 249.9±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-006 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):  22.91
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.170E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -5.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1489
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0625  (months      )
   Biowin4 (Primary Survey Model) :   3.3651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5287
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 8.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  5.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.00448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2412 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.945E+005
      Log Koc:  5.289 

 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 = 1.780 (BCF = 60.23)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5696  hours   (237.3 days)
    Half-Life from Model Lake : 6.228E+004  hours   (2595 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           5.11         1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.617           1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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