Dibenzo-24-crown-8-ether C24H32O8 structure

C24H32O8 structure
Molecular Formula C24H32O8
Average mass 448.506 Da
Density 1.1±0.1 g/cm3
Boiling Point 591.5±50.0 °C at 760 mmHg
Flash Point 235.5±30.0 °C
Molar Refractivity 117.4±0.3 cm3
Polarizability 46.5±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 413.7±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 235.5±30.0 °C
Index of Refraction: 1.479
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.11
ACD/KOC (pH 5.5): 169.16
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.11
ACD/KOC (pH 7.4): 169.16
Polar Surface Area: 74 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 413.7±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) = 2.76
 Log Kow (Exper. database match) = 2.11
 Exper. Ref: Stolwijk,TB et al. (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 551.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 234.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.35E-010 (Modified Grain method)
 MP (exp database): 103-105 deg C
 Subcooled liquid VP: 1.36E-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): 1.865
 log Kow used: 2.11 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 943.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.65E-016 atm-m3/mole
 Group Method: 1.17E-016 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.436E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (exp database)
 Log Kaw used: -14.171 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.281
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3278
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9408 (months )
 Biowin4 (Primary Survey Model) : 3.4702 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4671
 Biowin6 (MITI Non-Linear Model): 0.1467
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6845
 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): 1.81E-007 Pa (1.36E-009 mm Hg)
 Log Koa (Koawin est ): 16.281
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 16.5 
 Octanol/air (Koa) model: 4.69E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 121.2959 E-12 cm3/molecule-sec
 Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.058 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 564.4
 Log Koc: 2.752 

 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 = 0.925 (BCF = 8.408)
 log Kow used: 2.11 (expkow database)

 Volatilization from Water:
 Henry LC: 1.17E-016 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.06E+013 hours (4.416E+011 days)
 Half-Life from Model Lake : 1.156E+014 hours (4.817E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 2.36 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.26 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 2.67e-008 2.12 1000 
 Water 20.9 1.44e+003 1000 
 Soil 79 2.88e+003 1000 
 Sediment 0.0949 1.3e+004 0 
 Persistence Time: 2e+003 hr




 

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