boscalid C18H12Cl2N2O structure – Flashcards

Flashcard maker : Anna Collins

C18H12Cl2N2O structure
Molecular Formula C18H12Cl2N2O
Average mass 343.207 Da
Density 1.4±0.1 g/cm3
Boiling Point 447.7±45.0 °C at 760 mmHg
Flash Point 224.6±28.7 °C
Molar Refractivity 93.3±0.3 cm3
Polarizability 37.0±0.5 10-24cm3
Surface Tension 56.1±3.0 dyne/cm
Molar Volume 250.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      143.3 °C Jean-Claude Bradley Open Melting Point Dataset 24850
      135-138 °C LabNetwork LN00394570
  • Gas Chromatography
    • Retention Index (Kovats):

      2907 (estimated with error: 89) NIST Spectra mainlib_366503

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

Density: 1.4±0.1 g/cm3
Boiling Point: 447.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.6±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2163.22
ACD/KOC (pH 5.5): 8489.06
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2161.75
ACD/KOC (pH 7.4): 8483.29
Polar Surface Area: 42 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 250.7±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) = 4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 519.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 221.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.89E-011 (Modified Grain method)
 Subcooled liquid VP: 8.76E-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): 2.607
 log Kow used: 4.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.54534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.25E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.194E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.00 (KowWin est)
 Log Kaw used: -9.760 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.760
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2749
 Biowin2 (Non-Linear Model) : 0.0078
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7591 (months )
 Biowin4 (Primary Survey Model) : 3.2086 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1130
 Biowin6 (MITI Non-Linear Model): 0.0023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9450
 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): 1.17E-006 Pa (8.76E-009 mm Hg)
 Log Koa (Koawin est ): 13.760
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57 
 Octanol/air (Koa) model: 14.1 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.989 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.0426 E-12 cm3/molecule-sec
 Half-Life = 1.183 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.194 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.749E+004
 Log Koc: 4.574 

 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 = 2.381 (BCF = 240.3)
 log Kow used: 4.00 (estimated)

 Volatilization from Water:
 Henry LC: 4.25E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.552E+008 hours (1.063E+007 days)
 Half-Life from Model Lake : 2.784E+009 hours (1.16E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 30.06 percent
 Total biodegradation: 0.32 percent
 Total sludge adsorption: 29.74 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 0.00292 28.4 1000 
 Water 8.51 1.44e+003 1000 
 Soil 88.9 2.88e+003 1000 
 Sediment 2.55 1.3e+004 0 
 Persistence Time: 2.92e+003 hr


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