Tebufenozide C22H28N2O2 structure – Flashcards

Flashcard maker : Steven Colyer

Molecular Formula C22H28N2O2
Average mass 352.470 Da
Density 1.1±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 106.3±0.3 cm3
Polarizability 42.1±0.5 10-24cm3
Surface Tension 41.6±3.0 dyne/cm
Molar Volume 327.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      191 °C Jean-Claude Bradley Open Melting Point Dataset 24411
      186-189 °C LabNetwork LN01305607

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 520.96
ACD/KOC (pH 5.5): 3064.01
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 520.79
ACD/KOC (pH 7.4): 3063.04
Polar Surface Area: 49 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 327.9±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) = 4.62
 Log Kow (Exper. database match) = 4.25
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 527.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 225.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method)
 MP (exp database): 191 deg C
 VP (exp database): 2.25E-08 mm Hg at 25 deg C
 Subcooled liquid VP: 9.86E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.405
 log Kow used: 4.25 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.83 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.638 mg/L
 Wat Sol (Exper. database match) = 0.83
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.62E-011 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.26E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.400E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.25 (exp database)
 Log Kaw used: -6.288 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.538
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5598
 Biowin2 (Non-Linear Model) : 0.1204
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9836 (months )
 Biowin4 (Primary Survey Model) : 2.9802 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5555
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3498
 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): 0.000131 Pa (9.86E-007 mm Hg)
 Log Koa (Koawin est ): 10.538
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0228 
 Octanol/air (Koa) model: 0.00847 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.452 
 Mackay model : 0.646 
 Octanol/air (Koa) model: 0.404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.3930 E-12 cm3/molecule-sec
 Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.962 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.464E+004
 Log Koc: 4.540 

 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 = 2.572 (BCF = 373.7)
 log Kow used: 4.25 (expkow database)

 Volatilization from Water:
 Henry LC: 1.26E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.724E+004 hours (3635 days)
 Half-Life from Model Lake : 9.519E+005 hours (3.966E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 42.58 percent
 Total biodegradation: 0.42 percent
 Total sludge adsorption: 42.16 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 0.127 7.92 1000 
 Water 11.1 1.44e+003 1000 
 Soil 82.7 2.88e+003 1000 
 Sediment 6.1 1.3e+004 0 
 Persistence Time: 2.03e+003 hr




 

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