p-Isopropylbenzaldehyde 2,4-dinitrophenylhydrazone C16H16N4O4 structure

C16H16N4O4 structure
Molecular Formula C16H16N4O4
Average mass 328.323 Da
Density 1.3±0.1 g/cm3
Boiling Point 472.3±45.0 °C at 760 mmHg
Flash Point 239.5±28.7 °C
Molar Refractivity 88.2±0.5 cm3
Polarizability 35.0±0.5 10-24cm3
Surface Tension 52.8±7.0 dyne/cm
Molar Volume 251.5±7.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.5±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5661.76
ACD/KOC (pH 5.5): 16902.62
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5661.08
ACD/KOC (pH 7.4): 16900.57
Polar Surface Area: 116 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 251.5±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) = 2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 619.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 268.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.79E-017 (Modified Grain method)
 Subcooled liquid VP: 3.66E-014 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): 54.95
 log Kow used: 2.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.7863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.44E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.143E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.09 (KowWin est)
 Log Kaw used: -18.852 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.942
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3404
 Biowin2 (Non-Linear Model) : 0.0266
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2269 (months )
 Biowin4 (Primary Survey Model) : 3.1957 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4257
 Biowin6 (MITI Non-Linear Model): 0.0004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6911
 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): 4.88E-012 Pa (3.66E-014 mm Hg)
 Log Koa (Koawin est ): 20.942
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.15E+005 
 Octanol/air (Koa) model: 2.15E+008 
 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 = 10.9211 E-12 cm3/molecule-sec
 Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.753 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 : 1.843E+005
 Log Koc: 5.266 

 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 = 0.910 (BCF = 8.135)
 log Kow used: 2.09 (estimated)

 Volatilization from Water:
 Henry LC: 3.44E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.089E+017 hours (1.287E+016 days)
 Half-Life from Model Lake : 3.37E+018 hours (1.404E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 2.34 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.24 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 1.07e-006 23.5 1000 
 Water 21.3 1.44e+003 1000 
 Soil 78.6 2.88e+003 1000 
 Sediment 0.0941 1.3e+004 0 
 Persistence Time: 1.98e+003 hr




 

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