Hydroxy(4-pyridinyl)methanolate C6H6NO2 structure

Flashcard maker : Jaxon Wilson

C6H6NO2 structure
Molecular Formula C6H6NO2
Average mass 124.118 Da
Density
Boiling Point 285.1±25.0 °C at 760 mmHg
Flash Point 126.2±23.2 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 285.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 126.2±23.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.79
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.02
Polar Surface Area: 56 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 259.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 55.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000541 (Modified Grain method)
 Subcooled liquid VP: 0.00103 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: -0.34 (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:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.04E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.907E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.34 (KowWin est)
 Log Kaw used: -9.371 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.031
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8509
 Biowin2 (Non-Linear Model) : 0.8617
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0284 (weeks )
 Biowin4 (Primary Survey Model) : 3.9074 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6518
 Biowin6 (MITI Non-Linear Model): 0.7694
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3940
 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): 0.137 Pa (0.00103 mm Hg)
 Log Koa (Koawin est ): 9.031
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.18E-005 
 Octanol/air (Koa) model: 0.000264 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000788 
 Mackay model : 0.00174 
 Octanol/air (Koa) model: 0.0207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.9228 E-12 cm3/molecule-sec
 Half-Life = 0.429 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.150 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: -0.34 (estimated)

 Volatilization from Water:
 Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.297E+007 hours (2.624E+006 days)
 Half-Life from Model Lake : 6.87E+008 hours (2.862E+007 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 0.000245 10.3 1000 
 Water 38.8 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 580 hr




 

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