Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2R,6S,7R)-Tricyclo[5.2.1.0~2,6~]deca-3,8-diene
C1C=C[C@H]2[C@@H]1[C@@H]3C[C@@H]2C=C3
InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2/t7-,8-,9+,10-/m0/s1
HECLRDQVFMWTQS-QEYWKRMJSA-N
CSID:19952563, http://www.chemspider.com/Chemical-Structure.19952563.html (accessed 15:39, May 21, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.78 (Adapted Stein & Brown method) Melting Pt (deg C): -16.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65 (Modified Grain method) MP (exp database): 32 deg C BP (exp database): 170 deg C VP (exp database): 2.29E+00 mm Hg at 25 deg C Subcooled liquid VP: 2.69 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 51.88 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.533E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: 0.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6846 Biowin2 (Non-Linear Model) : 0.7561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9070 (weeks ) Biowin4 (Primary Survey Model) : 3.6570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4328 Biowin6 (MITI Non-Linear Model): 0.2276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4598 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3313 BioHC Half-Life (days) : 21.4435 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 359 Pa (2.69 mm Hg) Log Koa (Koawin est ): 2.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-009 Octanol/air (Koa) model: 1.39E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.02E-007 Mackay model : 6.69E-007 Octanol/air (Koa) model: 1.11E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.1993 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.256 Min Fraction sorbed to airborne particulates (phi): 4.86E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1800 Log Koc: 3.255 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 = 1.737 (BCF = 54.57) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 0.0625 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184 hours Half-Life from Model Lake : 109.3 hours (4.555 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.12 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.62 percent Total to Air: 92.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.728 0.521 1000 Water 74.9 360 1000 Soil 22.6 720 1000 Sediment 1.7 3.24e+003 0 Persistence Time: 82.2 hr
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