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- Double-bond stereo
(4aZ,8aZ)-Dicyclopenta[a,e]dicyclopropa[c,g][8]annulene
c1c/c/2c\3/c(c3)c4/c(c/5\c(c2c1)c5)/ccc4
InChI=1S/C16H8/c1-3-9-10(4-1)14-8-16(14)12-6-2-5-11(12)15-7-13(9)15/h1-8H/b13-9-,14-10-,15-11-,16-12-
FVDGMBFXSFSQOU-NONDJZLBSA-N
CSID:4423214, http://www.chemspider.com/Chemical-Structure.4423214.html (accessed 03:45, Jul 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.73 (Adapted Stein & Brown method) Melting Pt (deg C): 99.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000275 (Modified Grain method) Subcooled liquid VP: 0.00145 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): 0.1778 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.075E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -0.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6522 Biowin2 (Non-Linear Model) : 0.5412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7567 (weeks ) Biowin4 (Primary Survey Model) : 3.5588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1721 Biowin6 (MITI Non-Linear Model): 0.0475 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1744 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.1248 BioHC Half-Life (days) : 133.2963 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.193 Pa (0.00145 mm Hg) Log Koa (Koawin est ): 5.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-005 Octanol/air (Koa) model: 2.3E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00056 Mackay model : 0.00124 Octanol/air (Koa) model: 1.84E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 405.5977 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.987 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.780000 E-17 cm3/molecule-sec Half-Life = 0.412 Days (at 7E11 mol/cm3) Half-Life = 9.894 Hrs Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.068E+004 Log Koc: 4.487 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 = 3.675 (BCF = 4736) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 0.0125 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51 hours Half-Life from Model Lake : 135.1 hours (5.63 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.58 percent Total sludge adsorption: 79.41 percent Total to Air: 13.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0579 0.595 1000 Water 8.79 360 1000 Soil 52.5 720 1000 Sediment 38.7 3.24e+003 0 Persistence Time: 653 hr
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