Prallethrin C19H24O3 structure

C19H24O3 structure
Molecular Formula C19H24O3
Average mass 300.392 Da
Density 1.1±0.1 g/cm3
Boiling Point 389.8±42.0 °C at 760 mmHg
Flash Point 167.9±27.9 °C
Molar Refractivity 84.8±0.4 cm3
Polarizability 33.6±0.5 10-24cm3
Surface Tension 39.9±5.0 dyne/cm
Molar Volume 277.1±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 167.9±27.9 °C
Index of Refraction: 1.524
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1857.63
ACD/KOC (pH 5.5): 7612.33
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1857.63
ACD/KOC (pH 7.4): 7612.33
Polar Surface Area: 43 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 277.1±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) = 4.88
 Log Kow (Exper. database match) = 4.49
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 378.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 140.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.68E-005 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): >313.5 @ 760 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.788
 log Kow used: 4.49 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.56444 mg/L
 Wat Sol (Exper. database match) = 8.00
 Exper. Ref: TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.925E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.49 (exp database)
 Log Kaw used: -5.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.870
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6016
 Biowin2 (Non-Linear Model) : 0.6562
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4409 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4676 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4623
 Biowin6 (MITI Non-Linear Model): 0.1126
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1652
 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): 0.00357 Pa (2.68E-005 mm Hg)
 Log Koa (Koawin est ): 9.870
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00084 
 Octanol/air (Koa) model: 0.00182 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0294 
 Mackay model : 0.0629 
 Octanol/air (Koa) model: 0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 202.9525 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.632 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 91.062370 E-17 cm3/molecule-sec
 Half-Life = 0.013 Days (at 7E11 mol/cm3)
 Half-Life = 18.122 Min
 Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3076
 Log Koc: 3.488 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.024E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.434 years 
 Kb Half-Life at pH 7: 24.338 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.107 (BCF = 12.8)
 log Kow used: 4.49 (expkow database)

 Volatilization from Water:
 Henry LC: 1.02E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9950 hours (414.6 days)
 Half-Life from Model Lake : 1.087E+005 hours (4529 days)

 Removal In Wastewater Treatment:
 Total removal: 55.50 percent
 Total biodegradation: 0.52 percent
 Total sludge adsorption: 54.98 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 0.00979 0.244 1000 
 Water 15.3 900 1000 
 Soil 73.5 1.8e+003 1000 
 Sediment 11.2 8.1e+003 0 
 Persistence Time: 1.18e+003 hr


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