1,3,5,7-Tetraphenyladamantane C34H32 structure

C34H32 structure
Molecular Formula C34H32
Average mass 440.618 Da
Density 1.2±0.1 g/cm3
Boiling Point 575.5±50.0 °C at 760 mmHg
Flash Point 304.2±24.2 °C
Molar Refractivity 139.6±0.3 cm3
Polarizability 55.3±0.5 10-24cm3
Surface Tension 59.9±3.0 dyne/cm
Molar Volume 375.2±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 83.0±0.8 kJ/mol
Flash Point: 304.2±24.2 °C
Index of Refraction: 1.667
Molar Refractivity: 139.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 8.99
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1845117.88
ACD/LogD (pH 7.4): 8.99
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1845117.88
Polar Surface Area: 0 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 375.2±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) = 10.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 534.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 228.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.42E-011 (Modified Grain method)
 Subcooled liquid VP: 3.72E-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): 1.461e-006
 log Kow used: 10.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.4063e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.43E-006 atm-m3/mole
 Group Method: 3.70E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.603E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.62 (KowWin est)
 Log Kaw used: -3.853 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.473
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3144
 Biowin2 (Non-Linear Model) : 0.0500
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4650 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6178 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0456
 Biowin6 (MITI Non-Linear Model): 0.0084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.2568
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 4.8060
 BioHC Half-Life (days) : 63970.1953

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.96E-007 Pa (3.72E-009 mm Hg)
 Log Koa (Koawin est ): 14.473
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.05 
 Octanol/air (Koa) model: 72.9 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.995 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.6613 E-12 cm3/molecule-sec
 Half-Life = 0.417 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.002 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.044E+009
 Log Koc: 9.483 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 10.62 (estimated)

 Volatilization from Water:
 Henry LC: 3.7E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.322E+006 hours (1.384E+005 days)
 Half-Life from Model Lake : 3.624E+007 hours (1.51E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 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 0.0213 10 1000 
 Water 0.675 4.32e+003 1000 
 Soil 45.3 8.64e+003 1000 
 Sediment 54 3.89e+004 0 
 Persistence Time: 1.23e+004 hr




 

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