metconazole C17H22ClN3O structure

C17H22ClN3O structure
Molecular Formula C17H22ClN3O
Average mass 319.829 Da
Density 1.2±0.1 g/cm3
Boiling Point 469.1±41.0 °C at 760 mmHg
Flash Point 237.5±27.6 °C
Molar Refractivity 89.5±0.5 cm3
Polarizability 35.5±0.5 10-24cm3
Surface Tension 46.3±7.0 dyne/cm
Molar Volume 256.5±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.1±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.5±27.6 °C
Index of Refraction: 1.614
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 406.69
ACD/KOC (pH 5.5): 2561.74
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.23
ACD/KOC (pH 7.4): 2577.74
Polar Surface Area: 51 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 256.5±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) = 4.19
 Log Kow (Exper. database match) = 3.93
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 414.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 172.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.95E-005 (Modified Grain method)
 MP (exp database): 111.5 deg C
 BP (exp database): 285 deg C
 VP (exp database): 9.23E-08 mm Hg at 20 deg C
 Subcooled liquid VP: 6.62E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.133
 log Kow used: 3.93 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 15 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46.973 mg/L
 Wat Sol (Exper. database match) = 15.00
 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 : 3.03E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.59E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.040E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.93 (exp database)
 Log Kaw used: -6.975 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.905
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0997
 Biowin2 (Non-Linear Model) : 0.0016
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7867 (months )
 Biowin4 (Primary Survey Model) : 2.8455 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0022
 Biowin6 (MITI Non-Linear Model): 0.0088
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2627
 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): 8.83E-005 Pa (6.62E-007 mm Hg)
 Log Koa (Koawin est ): 10.905
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.034 
 Octanol/air (Koa) model: 0.0197 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.551 
 Mackay model : 0.731 
 Octanol/air (Koa) model: 0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.8904 E-12 cm3/molecule-sec
 Half-Life = 0.673 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.077 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.335E+004
 Log Koc: 4.637 

 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 = 2.326 (BCF = 211.9)
 log Kow used: 3.93 (expkow database)

 Volatilization from Water:
 Henry LC: 2.59E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.043E+005 hours (1.685E+004 days)
 Half-Life from Model Lake : 4.41E+006 hours (1.838E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 26.97 percent
 Total biodegradation: 0.30 percent
 Total sludge adsorption: 26.68 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 0.0117 16.2 1000 
 Water 8.73 1.44e+003 1000 
 Soil 89 2.88e+003 1000 
 Sediment 2.21 1.3e+004 0 
 Persistence Time: 2.85e+003 hr




 

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