1,1′,1”-but-1-ene-1,1,2-triyltribenzene C22H20 structure

Flashcard maker : Alicia Bennett

C22H20 structure
Molecular Formula C22H20
Average mass 284.394 Da
Density 1.0±0.1 g/cm3
Boiling Point 383.9±22.0 °C at 760 mmHg
Flash Point 182.3±16.4 °C
Molar Refractivity 94.6±0.3 cm3
Polarizability 37.5±0.5 10-24cm3
Surface Tension 40.9±3.0 dyne/cm
Molar Volume 275.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 383.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.8±0.8 kJ/mol
Flash Point: 182.3±16.4 °C
Index of Refraction: 1.603
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 73068.54
ACD/KOC (pH 5.5): 105448.13
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 73068.54
ACD/KOC (pH 7.4): 105448.13
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 275.5±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) = 6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 398.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.17E-006 (Modified Grain method)
 Subcooled liquid VP: 9.06E-006 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): 0.04052
 log Kow used: 6.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.010793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.081E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.52 (KowWin est)
 Log Kaw used: -3.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.848
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9964
 Biowin2 (Non-Linear Model) : 0.9875
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6367 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4521 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0391
 Biowin6 (MITI Non-Linear Model): 0.0313
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0056
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8372
 BioHC Half-Life (days) : 6.8736

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00121 Pa (9.06E-006 mm Hg)
 Log Koa (Koawin est ): 9.848
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00248 
 Octanol/air (Koa) model: 0.00173 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0823 
 Mackay model : 0.166 
 Octanol/air (Koa) model: 0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 116.6008 E-12 cm3/molecule-sec
 Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.101 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1965.599854 E-17 cm3/molecule-sec
 Half-Life = 0.001 Days (at 7E11 mol/cm3)
 Half-Life = 0.840 Min
 Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.619E+006
 Log Koc: 6.418 

 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 = 4.324 (BCF = 2.108e+004)
 log Kow used: 6.52 (estimated)

 Volatilization from Water:
 Henry LC: 1.15E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 87.58 hours (3.649 days)
 Half-Life from Model Lake : 1097 hours (45.7 days)

 Removal In Wastewater Treatment:
 Total removal: 93.46 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.68 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 0.000238 0.0139 1000 
 Water 2.64 900 1000 
 Soil 30.6 1.8e+003 1000 
 Sediment 66.7 8.1e+003 0 
 Persistence Time: 2.83e+003 hr


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