Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,2S,7S,10S,12S)-2,6,6-Trimethyl-13-methylenetetracyclo[10.3.1.0~1,10~.0~2,7~]hexadecane
C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(=C)[C@@H](C3)C4)(C)C
InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20-/m0/s1
GNNRCBBKCVNPSC-TXTPUJOMSA-N
CSID:391695, http://www.chemspider.com/Chemical-Structure.391695.html (accessed 13:04, May 26, 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) = 7.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.20 (Adapted Stein & Brown method) Melting Pt (deg C): 97.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000312 (Modified Grain method) Subcooled liquid VP: 0.00157 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): 0.001317 log Kow used: 7.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00053862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.525E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.71 (KowWin est) Log Kaw used: 1.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0656 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9584 (months ) Biowin4 (Primary Survey Model) : 2.9928 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3299 Biowin6 (MITI Non-Linear Model): 0.0897 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5141 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6254 BioHC Half-Life (days) : 422.0968 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.209 Pa (0.00157 mm Hg) Log Koa (Koawin est ): 6.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-005 Octanol/air (Koa) model: 4.39E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000517 Mackay model : 0.00115 Octanol/air (Koa) model: 3.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.1366 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.804 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.135E+005 Log Koc: 5.616 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 = 3.835 (BCF = 6845) log Kow used: 7.71 (estimated) Volatilization from Water: Henry LC: 0.702 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.689 hours Half-Life from Model Lake : 157.1 hours (6.546 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.21 percent Total biodegradation: 0.66 percent Total sludge adsorption: 86.46 percent Total to Air: 8.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0325 3.12 1000 Water 1.43 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.57e+003 hr
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