pyrifluquinazon C19H15F7N4O2 structure

C19H15F7N4O2 structure
Molecular Formula C19H15F7N4O2
Average mass 464.337 Da
Density 1.5±0.1 g/cm3
Boiling Point 461.5±55.0 °C at 760 mmHg
Flash Point 232.9±31.5 °C
Molar Refractivity 96.8±0.4 cm3
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 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