IPCONAZOLE C18H24ClN3O structure

C18H24ClN3O structure
Molecular Formula C18H24ClN3O
Average mass 333.856 Da
Density 1.2±0.1 g/cm3
Boiling Point 486.0±41.0 °C at 760 mmHg
Flash Point 247.7±27.6 °C
Molar Refractivity 93.5±0.5 cm3
Polarizability 37.1±0.5 10-24cm3
Surface Tension 45.2±7.0 dyne/cm
Molar Volume 267.2±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.0±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.7±27.6 °C
Index of Refraction: 1.617
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 537.22
ACD/KOC (pH 5.5): 3126.56
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 540.57
ACD/KOC (pH 7.4): 3146.09
Polar Surface Area: 51 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 267.2±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) = 4.65
 Log Kow (Exper. database match) = 4.21
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 425.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.93E-009 (Modified Grain method)
 MP (exp database): 89 deg C
 VP (exp database): 3.96E-08 mm Hg at 25 deg C
 Subcooled liquid VP: 1.7E-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): 1.967
 log Kow used: 4.21 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.93 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16.248 mg/L
 Wat Sol (Exper. database match) = 6.93
 Exper. Ref: TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.03E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.51E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.21 (exp database)
 Log Kaw used: -6.989 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 11.199
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2769
 Biowin2 (Non-Linear Model) : 0.0074
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9678 (months )
 Biowin4 (Primary Survey Model) : 2.9787 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1498
 Biowin6 (MITI Non-Linear Model): 0.0032
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0549
 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): 2.27E-005 Pa (1.7E-007 mm Hg)
 Log Koa (Koawin est ): 11.199
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.132 
 Octanol/air (Koa) model: 0.0388 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.827 
 Mackay model : 0.914 
 Octanol/air (Koa) model: 0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.4145 E-12 cm3/molecule-sec
 Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.050 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.833E+004
 Log Koc: 4.946 

 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 = 2.542 (BCF = 348.1)
 log Kow used: 4.21 (expkow database)

 Volatilization from Water:
 Henry LC: 2.51E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.262E+005 hours (1.776E+004 days)
 Half-Life from Model Lake : 4.65E+006 hours (1.937E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 40.46 percent
 Total biodegradation: 0.40 percent
 Total sludge adsorption: 40.06 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 0.0391 10.1 1000 
 Water 8.95 1.44e+003 1000 
 Soil 86.6 2.88e+003 1000 
 Sediment 4.46 1.3e+004 0 
 Persistence Time: 2.67e+003 hr




 

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