fenpyroximate C24H27N3O4 structure

C24H27N3O4 structure
Molecular Formula C24H27N3O4
Average mass 421.489 Da
Density 1.1±0.1 g/cm3
Boiling Point 546.2±60.0 °C at 760 mmHg
Flash Point 284.1±32.9 °C
Molar Refractivity 120.2±0.5 cm3
Polarizability 47.7±0.5 10-24cm3
Surface Tension 39.6±7.0 dyne/cm
Molar Volume 371.1±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±32.9 °C
Index of Refraction: 1.561
Molar Refractivity: 120.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4368.48
ACD/KOC (pH 5.5): 14038.70
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4369.00
ACD/KOC (pH 7.4): 14040.38
Polar Surface Area: 75 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 371.1±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) = 5.57
 Log Kow (Exper. database match) = 5.01
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 510.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 217.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.59E-009 (Modified Grain method)
 MP (exp database): 102 deg C
 VP (exp database): 5.63E-08 mm Hg at 25 deg C
 Subcooled liquid VP: 3.25E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1185
 log Kow used: 5.01 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0146 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.020445 mg/L
 Wat Sol (Exper. database match) = 0.01
 Exper. Ref: TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.91E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.14E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.01 (exp database)
 Log Kaw used: -4.058 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.068
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8518
 Biowin2 (Non-Linear Model) : 0.9821
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0848 (months )
 Biowin4 (Primary Survey Model) : 3.3286 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1164
 Biowin6 (MITI Non-Linear Model): 0.0204
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4533
 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): 4.33E-005 Pa (3.25E-007 mm Hg)
 Log Koa (Koawin est ): 9.068
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0692 
 Octanol/air (Koa) model: 0.000287 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.714 
 Mackay model : 0.847 
 Octanol/air (Koa) model: 0.0225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.2191 E-12 cm3/molecule-sec
 Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.662 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.44E+005
 Log Koc: 5.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.665E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.319 years 
 Kb Half-Life at pH 7: 13.188 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.158 (BCF = 1438)
 log Kow used: 5.01 (expkow database)

 Volatilization from Water:
 Henry LC: 2.14E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 563.8 hours (23.49 days)
 Half-Life from Model Lake : 6323 hours (263.4 days)

 Removal In Wastewater Treatment:
 Total removal: 78.02 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 77.32 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.086 5.32 1000 
 Water 8.23 1.44e+003 1000 
 Soil 66 2.88e+003 1000 
 Sediment 25.7 1.3e+004 0 
 Persistence Time: 2.38e+003 hr


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