UNII:07FN14F351 C13H12O2 structure – Flashcards

Flashcard maker : Rebecca Mallory

Molecular Formula C13H12O2
Average mass 200.233 Da
Density 1.2±0.1 g/cm3
Boiling Point 338.6±0.0 °C at 760 mmHg
Flash Point 152.0±19.9 °C
Molar Refractivity 59.6±0.3 cm3
Polarizability 23.6±0.5 10-24cm3
Surface Tension 49.3±3.0 dyne/cm
Molar Volume 167.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      163-167 °C LabNetwork LN00222340
    • Experimental Flash Point:

      110 °C LabNetwork LN00222340
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      192-194 °C Enamine EN300-09936
  • Gas Chromatography
    • Retention Index (Kovats):

      1710 (estimated with error: 68) NIST Spectra mainlib_121431

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

Density: 1.2±0.1 g/cm3
Boiling Point: 338.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 152.0±19.9 °C
Index of Refraction: 1.629
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.22
ACD/KOC (pH 5.5): 744.78
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.22
ACD/KOC (pH 7.4): 744.78
Polar Surface Area: 22 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 167.9±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) = 2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 318.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00018 (Modified Grain method)
 Subcooled liquid VP: 0.000708 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): 180.9
 log Kow used: 2.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 45.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.74E-008 atm-m3/mole
 Group Method: 1.17E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.622E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.79 (KowWin est)
 Log Kaw used: -5.560 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.350
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4368
 Biowin2 (Non-Linear Model) : 0.2658
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6899 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6262 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4522
 Biowin6 (MITI Non-Linear Model): 0.3403
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0343
 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): 0.0944 Pa (0.000708 mm Hg)
 Log Koa (Koawin est ): 8.350
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.18E-005 
 Octanol/air (Koa) model: 5.5E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00115 
 Mackay model : 0.00254 
 Octanol/air (Koa) model: 0.00438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 207.5060 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.619 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 465.7
 Log Koc: 2.668 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 8.791E-004 L/mol-sec
 Ka Half-Life at pH 7: 249.834 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.448 (BCF = 28.05)
 log Kow used: 2.79 (estimated)

 Volatilization from Water:
 Henry LC: 6.74E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.229E+004 hours (512.2 days)
 Half-Life from Model Lake : 1.342E+005 hours (5593 days)

 Removal In Wastewater Treatment:
 Total removal: 4.26 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.14 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 0.0536 1.24 1000 
 Water 20.1 900 1000 
 Soil 79.6 1.8e+003 1000 
 Sediment 0.291 8.1e+003 0 
 Persistence Time: 1.03e+003 hr


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