properidine C16H23NO2 structure Flashcard

C16H23NO2 structure
Molecular FormulaC16H23NO2
Average mass261.359 Da
Density1.0±0.1 g/cm3
Boiling Point339.6±42.0 °C at 760 mmHg
Flash Point110.9±18.8 °C
Molar Refractivity75.9±0.3 cm3
Polarizability30.1±0.5 10-24cm3
Surface Tension37.4±3.0 dyne/cm
Molar Volume251.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1942 (estimated with error: 89) NIST Spectra mainlib_248513, replib_120950
    • Retention Index (Normal Alkane):

      1750 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 561762; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 339.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 110.9±18.8 °C
Index of Refraction: 1.516
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.63
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 17.57
ACD/KOC (pH 7.4): 183.13
Polar Surface Area: 30 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 251.1±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) = 3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.16E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000317 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): 237.7
 log Kow used: 3.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 392.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.466E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.45 (KowWin est)
 Log Kaw used: -6.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.731
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5362
 Biowin2 (Non-Linear Model) : 0.7738
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3169 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2631 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3317
 Biowin6 (MITI Non-Linear Model): 0.1811
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5447
 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): 0.0423 Pa (0.000317 mm Hg)
 Log Koa (Koawin est ): 9.731
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.1E-005 
 Octanol/air (Koa) model: 0.00132 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00256 
 Mackay model : 0.00565 
 Octanol/air (Koa) model: 0.0956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 99.1933 E-12 cm3/molecule-sec
 Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.294 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0041 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5629
 Log Koc: 3.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.015E-004 L/mol-sec
 Kb Half-Life at pH 8: 109.016 years 
 Kb Half-Life at pH 7: 1090.164 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.953 (BCF = 89.75)
 log Kow used: 3.45 (estimated)

 Volatilization from Water:
 Henry LC: 1.28E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.395E+004 hours (3081 days)
 Half-Life from Model Lake : 8.069E+005 hours (3.362E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 11.94 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.77 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 0.0514 2.59 1000 
 Water 14.7 900 1000 
 Soil 84.4 1.8e+003 1000 
 Sediment 0.943 8.1e+003 0 
 Persistence Time: 1.37e+003 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member