Ethanedial, bis[(2,4-dinitrophenyl)hydrazone] C14H10N8O8 structure

C14H10N8O8 structure
Molecular Formula C14H10N8O8
Average mass 418.278 Da
Density 1.7±0.1 g/cm3
Boiling Point 615.8±65.0 °C at 760 mmHg
Flash Point 326.2±34.3 °C
Molar Refractivity 96.8±0.5 cm3
Polarizability 38.4±0.5 10-24cm3
Surface Tension 91.8±7.0 dyne/cm
Molar Volume 241.1±7.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 615.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.2±34.3 °C
Index of Refraction: 1.736
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 755.04
ACD/KOC (pH 5.5): 3996.14
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 750.18
ACD/KOC (pH 7.4): 3970.45
Polar Surface Area: 232 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 91.8±7.0 dyne/cm
Molar Volume: 241.1±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) = -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 752.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 330.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.24E-022 (Modified Grain method)
 Subcooled liquid VP: 1.8E-018 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): 1660
 log Kow used: -0.29 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.86E-028 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.074E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.29 (KowWin est)
 Log Kaw used: -25.552 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 25.262
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3672
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7638 (months )
 Biowin4 (Primary Survey Model) : 2.9177 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -1.1593
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1481
 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): 2.4E-016 Pa (1.8E-018 mm Hg)
 Log Koa (Koawin est ): 25.262
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.25E+010 
 Octanol/air (Koa) model: 4.49E+012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.5785 E-12 cm3/molecule-sec
 Half-Life = 1.626 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.511 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.362E+006
 Log Koc: 6.134 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.29 (estimated)

 Volatilization from Water:
 Henry LC: 6.86E-028 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.748E+024 hours (7.282E+022 days)
 Half-Life from Model Lake : 1.906E+025 hours (7.944E+023 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.09e-008 39 1000 
 Water 49.1 1.44e+003 1000 
 Soil 50.8 2.88e+003 1000 
 Sediment 0.0959 1.3e+004 0 
 Persistence Time: 1.18e+003 hr




 

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