Phthalohydrazide C8H10N4O2 structure

C8H10N4O2 structure
Molecular Formula C8H10N4O2
Average mass 194.191 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 51.3±0.3 cm3
Polarizability 20.3±0.5 10-24cm3
Surface Tension 66.2±3.0 dyne/cm
Molar Volume 144.5±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -2.28
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.12
Polar Surface Area: 110 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 144.5±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) = -2.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 463.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.59E-009 (Modified Grain method)
Subcooled liquid VP: 2.24E-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): 4.763e+005
log Kow used: -2.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.52E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.926E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.71 (KowWin est)
Log Kaw used: -14.987 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6551
Biowin2 (Non-Linear Model) : 0.5625
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7700 (weeks )
Biowin4 (Primary Survey Model) : 3.5676 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2057
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 2.99E-005 Pa (2.24E-007 mm Hg)
Log Koa (Koawin est ): 12.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.1 
Octanol/air (Koa) model: 0.465 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.784 
Mackay model : 0.889 
Octanol/air (Koa) model: 0.974 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.7492 E-12 cm3/molecule-sec
Half-Life = 0.910 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.924 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 61.24
Log Koc: 1.787 
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: -2.71 (estimated)
Volatilization from Water:
Henry LC: 2.52E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.238E+013 hours (1.349E+012 days)
Half-Life from Model Lake : 3.532E+014 hours (1.472E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 3.65e-009 21.8 1000 
Water 39 360 1000 
Soil 60.9 720 1000 
Sediment 0.0713 3.24e+003 0 
Persistence Time: 579 hr

Click to predict properties on the Chemicalize site

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