Tebufenpyrad C18H24ClN3O structure

C18H24ClN3O structure
Molecular Formula C18H24ClN3O
Average mass 333.856 Da
Density 1.1±0.1 g/cm3
Boiling Point 468.4±45.0 °C at 760 mmHg
Flash Point 237.1±28.7 °C
Molar Refractivity 95.5±0.5 cm3
Polarizability 37.9±0.5 10-24cm3
Surface Tension 37.4±7.0 dyne/cm
Molar Volume 293.2±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.1±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 95.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1330.44
ACD/KOC (pH 5.5): 5994.52
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1330.44
ACD/KOC (pH 7.4): 5994.51
Polar Surface Area: 47 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 293.2±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) = 5.76
 Log Kow (Exper. database match) = 4.61
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 474.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 200.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.49E-008 (Modified Grain method)
 MP (exp database): 61.5 deg C
 Subcooled liquid VP: 1.2E-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): 0.8956
 log Kow used: 4.61 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.6 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3883 mg/L
 Wat Sol (Exper. database match) = 2.60
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.61E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.693E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.61 (exp database)
 Log Kaw used: -9.182 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.792
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4871
 Biowin2 (Non-Linear Model) : 0.0995
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9136 (months )
 Biowin4 (Primary Survey Model) : 3.1842 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1572
 Biowin6 (MITI Non-Linear Model): 0.0033
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3770
 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): 1.6E-005 Pa (1.2E-007 mm Hg)
 Log Koa (Koawin est ): 13.792
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.188 
 Octanol/air (Koa) model: 15.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.871 
 Mackay model : 0.938 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.8810 E-12 cm3/molecule-sec
 Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.427 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.103E+004
 Log Koc: 4.042 

 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 = 2.850 (BCF = 707.5)
 log Kow used: 4.61 (expkow database)

 Volatilization from Water:
 Henry LC: 1.61E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.645E+007 hours (2.769E+006 days)
 Half-Life from Model Lake : 7.249E+008 hours (3.02E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 61.67 percent
 Total biodegradation: 0.56 percent
 Total sludge adsorption: 61.10 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 9.04e-005 4.86 1000 
 Water 7.42 1.44e+003 1000 
 Soil 83.1 2.88e+003 1000 
 Sediment 9.44 1.3e+004 0 
 Persistence Time: 3.15e+003 hr




 

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