Pyridoxal C8H9NO3 structure

Flashcard maker : Lily Taylor

C8H9NO3 structure
Molecular Formula C8H9NO3
Average mass 167.162 Da
Density 1.4±0.1 g/cm3
Boiling Point 412.8±40.0 °C at 760 mmHg
Flash Point 203.5±27.3 °C
Molar Refractivity 44.3±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 67.9±3.0 dyne/cm
Molar Volume 122.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      172 °C Jean-Claude Bradley Open Melting Point Dataset 16537
      165 °C Jean-Claude Bradley Open Melting Point Dataset 22305
      172 °C BIONET-Key Organics GS-3388
  • Gas Chromatography
    • Retention Index (Kovats):

      1666 (estimated with error: 89) NIST Spectra mainlib_221127, replib_128615, replib_184997, replib_250676

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

Density: 1.4±0.1 g/cm3
Boiling Point: 412.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 203.5±27.3 °C
Index of Refraction: 1.640
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 42.78
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 30.39
Polar Surface Area: 70 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 122.8±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) = 0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 334.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.4E-007 (Modified Grain method)
 MP (exp database): 165 deg C
 Subcooled liquid VP: 1.49E-005 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): 2.626e+004
 log Kow used: 0.45 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+005 mg/L ( deg C)
 Exper. Ref: COFFEN,DL (1978)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 72211 mg/L
 Wat Sol (Exper. database match) = 500000.00
 Exper. Ref: COFFEN,DL (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aldehydes
 Phenols
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.03E-013 atm-m3/mole
 Group Method: 4.66E-017 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.523E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.45 (KowWin est)
 Log Kaw used: -11.376 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.826
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1272
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7794 (weeks )
 Biowin4 (Primary Survey Model) : 3.8851 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8121
 Biowin6 (MITI Non-Linear Model): 0.8556
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3387
 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): 0.00199 Pa (1.49E-005 mm Hg)
 Log Koa (Koawin est ): 11.826
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00151 
 Octanol/air (Koa) model: 0.164 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0517 
 Mackay model : 0.108 
 Octanol/air (Koa) model: 0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.9067 E-12 cm3/molecule-sec
 Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.770 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: 0.45 (estimated)

 Volatilization from Water:
 Henry LC: 1.03E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.349E+009 hours (3.062E+008 days)
 Half-Life from Model Lake : 8.018E+010 hours (3.341E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 2.82e-006 9.54 1000 
 Water 37.6 360 1000 
 Soil 62.4 720 1000 
 Sediment 0.0705 3.24e+003 0 
 Persistence Time: 589 hr




 

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