ChemSpider 2D Image | pyrifluquinazon | C19H15F7N4O2

pyrifluquinazon

  • Molecular FormulaC19H15F7N4O2
  • Average mass464.337 Da
  • Monoisotopic mass464.108337 Da
  • ChemSpider ID10017121

More details:






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

12566492 [Beilstein]
1-Acetyl-3,4-dihydro-3-[(3-pyridinylmethyl)amino]-6-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-2(1H)-quinazolinone
1-Acetyl-6-(1,1,1,2,3,3,3-heptafluor-2-propanyl)-3-[(3-pyridinylmethyl)amino]-3,4-dihydro-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
1-Acetyl-6-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-3-[(3-pyridinylmethyl)amino]-3,4-dihydro-2(1H)-quinazolinone [ACD/IUPAC Name]
1-Acétyl-6-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-3-[(3-pyridinylméthyl)amino]-3,4-dihydro-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
1-Acetyl-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(pyridin-3-ylmethyl)amino]-3,4-dihydroquinazolin-2(1H)-one
1-Acetyl-6-(1,1,1,2,3,3,3-heptafluorpropan-2-yl)-3-[(pyridin-3-ylmethyl)amino]-3,4-dihydrochinazolin-2(1H)-on [German]
2(1H)-Quinazolinone, 1-acetyl-3,4-dihydro-3-[(3-pyridinylmethyl)amino]-6-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]- [ACD/Index Name]
337458-27-2 [RN]
KKS8BX5SNW
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 461.5±55.0 °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: 232.9±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 93.43
ACD/KOC (pH 5.5): 846.18
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.74
ACD/KOC (pH 7.4): 1030.14
Polar Surface Area: 66 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 304.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-008 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):  386.4
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.764E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8529
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7208  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4568  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8706
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3337
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 13.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  6.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4970 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.425E+006
      Log Koc:  6.154 

 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 = 0.919 (BCF = 8.294)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+010  hours   (4.205E+008 days)
    Half-Life from Model Lake : 1.101E+011  hours   (4.588E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.49e-005       1.18         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement