Novaluron C17H9ClF8N2O4 structure

C17H9ClF8N2O4 structure
Molecular Formula C17H9ClF8N2O4
Average mass 492.705 Da
Density 1.6±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 92.5±0.3 cm3
Polarizability 36.7±0.5 10-24cm3
Surface Tension 39.3±3.0 dyne/cm
Molar Volume 307.7±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.513
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8089.13
ACD/KOC (pH 5.5): 21779.65
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5341.96
ACD/KOC (pH 7.4): 14382.98
Polar Surface Area: 77 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 307.7±3.0 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) = 5.26
 Log Kow (Exper. database match) = 5.27
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 535.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 229.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.08E-011 (Modified Grain method)
 MP (exp database): 177.5 deg C
 Subcooled liquid VP: 3.49E-009 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): 0.02518
 log Kow used: 5.27 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0531 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.024631 mg/L
 Wat Sol (Exper. database match) = 0.05
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.78E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.338E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.27 (exp database)
 Log Kaw used: -10.557 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.827
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -2.2092
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.2980 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6380 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3455
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7181
 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): 4.65E-007 Pa (3.49E-009 mm Hg)
 Log Koa (Koawin est ): 15.827
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.45 
 Octanol/air (Koa) model: 1.65E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.996 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.7469 E-12 cm3/molecule-sec
 Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.465 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4254
 Log Koc: 3.629 

 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 = 3.358 (BCF = 2280)
 log Kow used: 5.27 (expkow database)

 Volatilization from Water:
 Henry LC: 6.78E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.917E+009 hours (7.987E+007 days)
 Half-Life from Model Lake : 2.091E+010 hours (8.713E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 84.60 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 83.87 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 8.63e-005 8.93 1000 
 Water 2.41 4.32e+003 1000 
 Soil 76.6 8.64e+003 1000 
 Sediment 20.9 3.89e+004 0 
 Persistence Time: 1.03e+004 hr




 

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