UNII:60T59LN3SG C18H19NO3 structure Flashcard

C18H19NO3 structure
Molecular FormulaC18H19NO3
Average mass297.348 Da
Density1.2±0.1 g/cm3
Boiling Point567.7±50.0 °C at 760 mmHg
Flash Point297.1±30.1 °C
Molar Refractivity87.7±0.3 cm3
Polarizability34.8±0.5 10-24cm3
Surface Tension48.8±3.0 dyne/cm
Molar Volume252.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      176 °C / 173 mmHg FooDB FDB011473

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 297.1±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.95
ACD/KOC (pH 5.5): 469.94
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.95
ACD/KOC (pH 7.4): 469.94
Polar Surface Area: 59 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 252.3±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) = 2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 484.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 205.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.64E-012 (Modified Grain method)
 Subcooled liquid VP: 5.41E-010 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): 235.3
 log Kow used: 2.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1090.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.104E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (KowWin est)
 Log Kaw used: -14.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.291
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2349
 Biowin2 (Non-Linear Model) : 0.9987
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6117 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8356 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4369
 Biowin6 (MITI Non-Linear Model): 0.2697
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2292
 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): 7.21E-008 Pa (5.41E-010 mm Hg)
 Log Koa (Koawin est ): 16.291
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 41.6 
 Octanol/air (Koa) model: 4.8E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.9820 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 69.6420 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1612
 Log Koc: 3.207 

 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 = 0.212 (BCF = 1.631)
 log Kow used: 2.03 (estimated)

 Volatilization from Water:
 Henry LC: 1.34E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.534E+012 hours (3.139E+011 days)
 Half-Life from Model Lake : 8.219E+013 hours (3.425E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.18 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 2.83e-006 3.34 1000 
 Water 22.5 900 1000 
 Soil 77.4 1.8e+003 1000 
 Sediment 0.09 8.1e+003 0 
 Persistence Time: 1.44e+003 hr




 

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