phenadoxone C23H29NO2 structure

C23H29NO2 structure
Molecular Formula C23H29NO2
Average mass 351.482 Da
Density 1.1±0.1 g/cm3
Boiling Point 500.3±50.0 °C at 760 mmHg
Flash Point 256.4±30.1 °C
Molar Refractivity 104.5±0.3 cm3
Polarizability 41.4±0.5 10-24cm3
Surface Tension 41.7±3.0 dyne/cm
Molar Volume 328.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2751 (estimated with error: 89) NIST Spectra mainlib_120899
    • Retention Index (Normal Alkane):

      2522 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 467845; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2510 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 467845; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.4±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 16.36
ACD/KOC (pH 5.5): 106.54
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 286.27
ACD/KOC (pH 7.4): 1864.04
Polar Surface Area: 30 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 328.5±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) = 3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 439.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 169.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.02E-007 (Modified Grain method)
 MP (exp database): 75.5 deg C
 Subcooled liquid VP: 9.1E-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): 36.58
 log Kow used: 3.78 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 32.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.41E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.818E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.78 (KowWin est)
 Log Kaw used: -9.856 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.636
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1067
 Biowin2 (Non-Linear Model) : 0.0020
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9684 (months )
 Biowin4 (Primary Survey Model) : 2.8770 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0215
 Biowin6 (MITI Non-Linear Model): 0.0122
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.4931
 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): 0.000121 Pa (9.1E-007 mm Hg)
 Log Koa (Koawin est ): 13.636
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0247 
 Octanol/air (Koa) model: 10.6 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.472 
 Mackay model : 0.664 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 177.4808 E-12 cm3/molecule-sec
 Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.723 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.029E+004
 Log Koc: 4.481 

 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 = 2.210 (BCF = 162.3)
 log Kow used: 3.78 (estimated)

 Volatilization from Water:
 Henry LC: 3.41E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.219E+008 hours (1.341E+007 days)
 Half-Life from Model Lake : 3.512E+009 hours (1.463E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 21.12 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 20.87 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 1.79e-005 1.45 1000 
 Water 8.77 1.44e+003 1000 
 Soil 89.7 2.88e+003 1000 
 Sediment 1.53 1.3e+004 0 
 Persistence Time: 2.88e+003 hr




 

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