5-(2,5-dichlorophenyl)-2-furaldehyde semicarbazone C12H9Cl2N3O2 structure

C12H9Cl2N3O2 structure
Molecular Formula C12H9Cl2N3O2
Average mass 298.125 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 72.2±0.5 cm3
Polarizability 28.6±0.5 10-24cm3
Surface Tension 54.9±7.0 dyne/cm
Molar Volume 197.4±7.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 72.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.04
ACD/KOC (pH 5.5): 892.90
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.01
ACD/KOC (pH 7.4): 892.57
Polar Surface Area: 81 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 197.4±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) = 3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 185.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.65E-008 (Modified Grain method)
 Subcooled liquid VP: 7.84E-007 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): 13.96
 log Kow used: 3.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 50.865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.32E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.637E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.46 (KowWin est)
 Log Kaw used: -9.867 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.327
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2408
 Biowin2 (Non-Linear Model) : 0.0052
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1271 (months )
 Biowin4 (Primary Survey Model) : 3.0869 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1311
 Biowin6 (MITI Non-Linear Model): 0.0035
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4125
 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): 0.000105 Pa (7.84E-007 mm Hg)
 Log Koa (Koawin est ): 13.327
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0287 
 Octanol/air (Koa) model: 5.21 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.509 
 Mackay model : 0.697 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 49.0635 E-12 cm3/molecule-sec
 Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.616 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.295E+004
 Log Koc: 4.518 

 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 = 1.965 (BCF = 92.15)
 log Kow used: 3.46 (estimated)

 Volatilization from Water:
 Henry LC: 3.32E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.045E+008 hours (1.269E+007 days)
 Half-Life from Model Lake : 3.322E+009 hours (1.384E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 12.15 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 11.98 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 3.87e-005 5.23 1000 
 Water 9.28 1.44e+003 1000 
 Soil 90 2.88e+003 1000 
 Sediment 0.722 1.3e+004 0 
 Persistence Time: 2.82e+003 hr




 

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