Batilol C21H44O3 structure – Flashcards

Flashcard maker : Kaiya Hebert

Molecular Formula C21H44O3
Average mass 344.572 Da
Density 0.9±0.1 g/cm3
Boiling Point 471.1±25.0 °C at 760 mmHg
Flash Point 238.7±23.2 °C
Molar Refractivity 104.1±0.3 cm3
Polarizability 41.3±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 376.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      71 °C TCI B1202
      70.5 °C Jean-Claude Bradley Open Melting Point Dataset 21838
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      71 °C TCI
      71 °C TCI B1202
  • Miscellaneous
    • Target Organs:

      Others TargetMol T3004
    • Chemical Class:

      lipid Microsource
    • Drug Status:

      undetermined activity Microsource
    • Compound Source:

      fish oils Microsource
    • Bio Activity:

      Others TargetMol T3004
  • Gas Chromatography
    • Retention Index (Kovats):

      2590 (estimated with error: 89) NIST Spectra mainlib_234793

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

Density: 0.9±0.1 g/cm3
Boiling Point: 471.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 238.7±23.2 °C
Index of Refraction: 1.465
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 377667.69
ACD/KOC (pH 5.5): 341718.16
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 377667.25
ACD/KOC (pH 7.4): 341717.78
Polar Surface Area: 50 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 376.9±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) = 7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 434.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 153.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method)
 MP (exp database): 70.5 deg C
 Subcooled liquid VP: 6.92E-009 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): 0.00473
 log Kow used: 7.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.16234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.51E-007 atm-m3/mole
 Group Method: 7.05E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.473E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.20 (KowWin est)
 Log Kaw used: -4.989 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.189
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6620
 Biowin2 (Non-Linear Model) : 0.2254
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0473 (weeks )
 Biowin4 (Primary Survey Model) : 3.8688 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8994
 Biowin6 (MITI Non-Linear Model): 0.9282
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7750
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.23E-007 Pa (6.92E-009 mm Hg)
 Log Koa (Koawin est ): 12.189
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.25 
 Octanol/air (Koa) model: 0.379 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.992 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 53.7087 E-12 cm3/molecule-sec
 Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.390 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 397.2
 Log Koc: 2.599 

 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 = 3.034 (BCF = 1082)
 log Kow used: 7.20 (estimated)

 Volatilization from Water:
 Henry LC: 2.51E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4332 hours (180.5 days)
 Half-Life from Model Lake : 4.741E+004 hours (1976 days)

 Removal In Wastewater Treatment:
 Total removal: 93.92 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.14 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 0.142 4.78 1000 
 Water 3.9 360 1000 
 Soil 31 720 1000 
 Sediment 64.9 3.24e+003 0 
 Persistence Time: 1.27e+003 hr


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