Androst-16-en-3-one C19H28O structure

C19H28O structure
Molecular Formula C19H28O
Average mass 272.425 Da
Density 1.0±0.1 g/cm3
Boiling Point 371.6±42.0 °C at 760 mmHg
Flash Point 157.7±22.8 °C
Molar Refractivity 81.5±0.3 cm3
Polarizability 32.3±0.5 10-24cm3
Surface Tension 36.9±3.0 dyne/cm
Molar Volume 263.9±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1922 (estimated with error: 174) NIST Spectra mainlib_13186
    • Retention Index (Linear):

      2160 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C (2min) =>6C/min =>180C => 10C/min => 240C(5min); CAS no: 18339167; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Johansen, C.; Stahnke, L.H.; Adler-Nissen, J., Microbial survival and odor in laundry, Journal of Surfactants and Detergents, 4(4), 2001, 385-394.) 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: 371.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 157.7±22.8 °C
Index of Refraction: 1.530
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1385.39
ACD/KOC (pH 5.5): 6170.70
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1385.39
ACD/KOC (pH 7.4): 6170.70
Polar Surface Area: 17 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 263.9±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) = 4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 116.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.17E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000257 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): 3.159
 log Kow used: 4.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.495 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.597E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.39 (KowWin est)
 Log Kaw used: -2.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.594
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2568
 Biowin2 (Non-Linear Model) : 0.0085
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1504 (months )
 Biowin4 (Primary Survey Model) : 3.1256 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3754
 Biowin6 (MITI Non-Linear Model): 0.0964
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3328
 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): 0.0343 Pa (0.000257 mm Hg)
 Log Koa (Koawin est ): 6.594
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.75E-005 
 Octanol/air (Koa) model: 9.64E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00315 
 Mackay model : 0.00696 
 Octanol/air (Koa) model: 7.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 90.3028 E-12 cm3/molecule-sec
 Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.421 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.768E+004
 Log Koc: 4.442 

 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 = 2.680 (BCF = 478.3)
 log Kow used: 4.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.000153 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8 hours
 Half-Life from Model Lake : 225.7 hours (9.403 days)

 Removal In Wastewater Treatment:
 Total removal: 52.51 percent
 Total biodegradation: 0.46 percent
 Total sludge adsorption: 48.64 percent
 Total to Air: 3.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.102 2.54 1000 
 Water 8.42 1.44e+003 1000 
 Soil 85.1 2.88e+003 1000 
 Sediment 6.43 1.3e+004 0 
 Persistence Time: 1.6e+003 hr




 

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