1,2,3,4-tetraphenylcyclopentadiene C29H22 structure

C29H22 structure
Molecular Formula C29H22
Average mass 370.485 Da
Density 1.1±0.1 g/cm3
Boiling Point 542.3±50.0 °C at 760 mmHg
Flash Point 280.9±24.2 °C
Molar Refractivity 120.0±0.3 cm3
Polarizability 47.6±0.5 10-24cm3
Surface Tension 48.8±3.0 dyne/cm
Molar Volume 324.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 79.0±0.8 kJ/mol
Flash Point: 280.9±24.2 °C
Index of Refraction: 1.663
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.68
ACD/LogD (pH 5.5): 8.49
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 994682.50
ACD/LogD (pH 7.4): 8.49
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 994682.50
Polar Surface Area: 0 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 324.0±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) = 9.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 503.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 207.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method)
 Subcooled liquid VP: 2.24E-008 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): 5.205e-005
 log Kow used: 9.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.418e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.55E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.445E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.31 (KowWin est)
 Log Kaw used: -4.982 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.292
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0835
 Biowin2 (Non-Linear Model) : 0.9929
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4685 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3328 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2060
 Biowin6 (MITI Non-Linear Model): 0.0039
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3198
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0824
 BioHC Half-Life (days) : 12.0892

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.99E-006 Pa (2.24E-008 mm Hg)
 Log Koa (Koawin est ): 14.292
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1 
 Octanol/air (Koa) model: 48.1 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.973 
 Mackay model : 0.988 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 357.9304 E-12 cm3/molecule-sec
 Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.516 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 709637.750000 E-17 cm3/molecule-sec
 Half-Life = 0.000 Days (at 7E11 mol/cm3)
 Half-Life = 0.002 Min
 Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.943E+008
 Log Koc: 8.288 

 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 = 1.645 (BCF = 44.12)
 log Kow used: 9.31 (estimated)

 Volatilization from Water:
 Henry LC: 2.55E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4421 hours (184.2 days)
 Half-Life from Model Lake : 4.839E+004 hours (2016 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 6.02e-007 3.88e-005 1000 
 Water 1.91 900 1000 
 Soil 28 1.8e+003 1000 
 Sediment 70.1 8.1e+003 0 
 Persistence Time: 3.09e+003 hr




 

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