Cinnamaldehyde (2,4-dinitrophenyl)hydrazone C15H12N4O4 structure

C15H12N4O4 structure
Molecular Formula C15H12N4O4
Average mass 312.280 Da
Density 1.3±0.1 g/cm3
Boiling Point 503.3±50.0 °C at 760 mmHg
Flash Point 258.2±30.1 °C
Molar Refractivity 84.0±0.5 cm3
Polarizability 33.3±0.5 10-24cm3
Surface Tension 57.9±7.0 dyne/cm
Molar Volume 237.2±7.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1169.71
ACD/KOC (pH 5.5): 5466.75
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1169.69
ACD/KOC (pH 7.4): 5466.65
Polar Surface Area: 116 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 237.2±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) = 1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 618.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 267.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.52E-017 (Modified Grain method)
 Subcooled liquid VP: 3.94E-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): 265.1
 log Kow used: 1.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.29E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.325E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (KowWin est)
 Log Kaw used: -19.278 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.678
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4214
 Biowin2 (Non-Linear Model) : 0.1044
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3592 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2922 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3893
 Biowin6 (MITI Non-Linear Model): 0.0004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6738
 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): 5.25E-012 Pa (3.94E-014 mm Hg)
 Log Koa (Koawin est ): 20.678
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.71E+005 
 Octanol/air (Koa) model: 1.17E+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 = 61.3130 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 68.9130 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 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 : 1.27E+005
 Log Koc: 5.104 

 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 = 0.380 (BCF = 2.399)
 log Kow used: 1.40 (estimated)

 Volatilization from Water:
 Henry LC: 1.29E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.033E+017 hours (3.347E+016 days)
 Half-Life from Model Lake : 8.764E+018 hours (3.652E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 6.4e-007 2.05 1000 
 Water 34.8 900 1000 
 Soil 65.2 1.8e+003 1000 
 Sediment 0.0835 8.1e+003 0 
 Persistence Time: 1.15e+003 hr




 

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