Naphtho[7,8,1,2,3-nopqr]tetraphene C22H12 structure – Flashcards
Flashcard maker : Martha Hill
Contents
Molecular Formula | C22H12 |
Average mass | 276.331 Da |
Density | 1.4±0.1 g/cm3 |
Boiling Point | 497.1±12.0 °C at 760 mmHg |
Flash Point | 247.2±13.7 °C |
Molar Refractivity | 100.8±0.3 cm3 |
Polarizability | 40.0±0.5 10-24cm3 |
Surface Tension | 74.2±3.0 dyne/cm |
Molar Volume | 200.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.4±0.1 g/cm3 |
Boiling Point: | 497.1±12.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
Enthalpy of Vaporization: | 73.6±0.8 kJ/mol |
Flash Point: | 247.2±13.7 °C |
Index of Refraction: | 2.009 |
Molar Refractivity: | 100.8±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 6.89 |
ACD/LogD (pH 5.5): | 6.86 |
ACD/BCF (pH 5.5): | 95843.07 |
ACD/KOC (pH 5.5): | 128050.23 |
ACD/LogD (pH 7.4): | 6.86 |
ACD/BCF (pH 7.4): | 95843.07 |
ACD/KOC (pH 7.4): | 128050.23 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 40.0±0.5 10-24cm3 |
Surface Tension: | 74.2±3.0 dyne/cm |
Molar Volume: | 200.4±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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.11 (Adapted Stein & Brown method) Melting Pt (deg C): 161.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-007 (Modified Grain method) Subcooled liquid VP: 6.24E-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): 0.0116 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.711E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6160 Biowin2 (Non-Linear Model) : 0.2859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5885 (weeks-months) Biowin4 (Primary Survey Model) : 3.4490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0296 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1119 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3393 BioHC Half-Life (days) : 218.4268 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000832 Pa (6.24E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 457.2614 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.842 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.980001 E-17 cm3/molecule-sec Half-Life = 0.088 Days (at 7E11 mol/cm3) Half-Life = 2.119 Hrs Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.59E+006 Log Koc: 6.202 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 = 4.516 (BCF = 3.283e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 7.71E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 127.9 hours (5.33 days) Half-Life from Model Lake : 1535 hours (63.95 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.00697 0.444 1000 Water 2.06 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.04e+003 hr
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