cyproconazole C15H18ClN3O structure

C15H18ClN3O structure
Molecular Formula C15H18ClN3O
Average mass 291.776 Da
Density 1.3±0.1 g/cm3
Boiling Point 479.1±55.0 °C at 760 mmHg
Flash Point 243.6±31.5 °C
Molar Refractivity 79.9±0.5 cm3
Polarizability 31.7±0.5 10-24cm3
Surface Tension 50.0±7.0 dyne/cm
Molar Volume 219.9±7.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 243.6±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.05
ACD/KOC (pH 5.5): 952.41
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.62
ACD/KOC (pH 7.4): 957.72
Polar Surface Area: 51 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 219.9±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) = 3.25
 Log Kow (Exper. database match) = 2.90
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 389.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 158.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.71E-008 (Modified Grain method)
 MP (exp database): 107.5 deg C
 BP (exp database): > 250 @ 760 mm Hg deg C
 VP (exp database): 2.59E-07 mm Hg at 20 deg C
 Subcooled liquid VP: 1.7E-006 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): 45.74
 log Kow used: 2.90 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 140 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)
 Water Sol (Exper. database match) = 140 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 346.02 mg/L
 Wat Sol (Exper. database match) = 140.00
 Exper. Ref: TOMLIN,C (1997)
 Wat Sol (Exper. database match) = 140.00
 Exper. Ref: TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.72E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 7.10E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.793E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.90 (exp database)
 Log Kaw used: -7.537 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.437
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2423
 Biowin2 (Non-Linear Model) : 0.0076
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1356 (months )
 Biowin4 (Primary Survey Model) : 3.1080 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0182
 Biowin6 (MITI Non-Linear Model): 0.0133
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8930
 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): 0.000227 Pa (1.7E-006 mm Hg)
 Log Koa (Koawin est ): 10.437
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0132 
 Octanol/air (Koa) model: 0.00671 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.323 
 Mackay model : 0.514 
 Octanol/air (Koa) model: 0.349 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.7983 E-12 cm3/molecule-sec
 Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.673 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.603E+004
 Log Koc: 4.205 

 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 = 1.533 (BCF = 34.12)
 log Kow used: 2.90 (expkow database)

 Volatilization from Water:
 Henry LC: 7.1E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.409E+006 hours (5.869E+004 days)
 Half-Life from Model Lake : 1.537E+007 hours (6.403E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 4.92 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.81 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 0.00632 17.3 1000 
 Water 11.3 1.44e+003 1000 
 Soil 88.5 2.88e+003 1000 
 Sediment 0.225 1.3e+004 0 
 Persistence Time: 2.61e+003 hr




 

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