p-Benzoquinone imine C6H5NO structure

Flashcard maker : Lily Taylor

C6H5NO structure
Molecular Formula C6H5NO
Average mass 107.110 Da
Density 1.1±0.1 g/cm3
Boiling Point 225.0±33.0 °C at 760 mmHg
Flash Point 89.9±25.4 °C
Molar Refractivity 30.4±0.5 cm3
Polarizability 12.1±0.5 10-24cm3
Surface Tension 44.9±7.0 dyne/cm
Molar Volume 94.3±7.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 89.9±25.4 °C
Index of Refraction: 1.558
Molar Refractivity: 30.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.98
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.62
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.13
Polar Surface Area: 41 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 94.3±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) = 0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 32.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0881 (Modified Grain method)
 Subcooled liquid VP: 0.103 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): 1e+006
 log Kow used: -3.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 757.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Schiff Bases
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.37E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.26 (KowWin est)
 Log Kaw used: -4.861 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.121
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7034
 Biowin2 (Non-Linear Model) : 0.7378
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9400 (weeks )
 Biowin4 (Primary Survey Model) : 3.6710 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5360
 Biowin6 (MITI Non-Linear Model): 0.5941
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1501
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 13.7 Pa (0.103 mm Hg)
 Log Koa (Koawin est ): 5.121
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.18E-007 
 Octanol/air (Koa) model: 3.24E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.89E-006 
 Mackay model : 1.75E-005 
 Octanol/air (Koa) model: 2.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.5600 E-12 cm3/molecule-sec
 Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.689 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
 Half-Life = 3.274 Days (at 7E11 mol/cm3)
 Half-Life = 78.583 Hrs
 Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 24.54
 Log Koc: 1.390 

 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: -3.04 (estimated)

 Volatilization from Water:
 Henry LC: 3.37E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1799 hours (74.96 days)
 Half-Life from Model Lake : 1.971E+004 hours (821.4 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.13 9.94 1000 
 Water 46 360 1000 
 Soil 52.8 720 1000 
 Sediment 0.0856 3.24e+003 0 
 Persistence Time: 363 hr




 

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