Try beta.chemspider
- 5 of 6 defined stereocentres
(5beta,9beta,10alpha,16beta)-Kaur-1-ene
C[C@H]1CC23CC[C@H]4[C@]([C@@H]2CC[C@H]1C3)(C=CCC4(C)C)C
InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h5,10,14-17H,6-9,11-13H2,1-4H3/t14-,15-,16+,17-,19+,20?/m0/s1
IODSADAHQKFXES-CCJFMQDPSA-N
CSID:2298511, http://www.chemspider.com/Chemical-Structure.2298511.html (accessed 13:58, Apr 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) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.58 (Adapted Stein & Brown method) Melting Pt (deg C): 89.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000499 (Modified Grain method) Subcooled liquid VP: 0.00209 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): 0.001983 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00028266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.055E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: 1.208 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.292 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) : 0.2698 Biowin6 (MITI Non-Linear Model): 0.0643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3735 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6196 BioHC Half-Life (days) : 416.4919 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.279 Pa (0.00209 mm Hg) Log Koa (Koawin est ): 6.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-005 Octanol/air (Koa) model: 4.81E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000389 Mackay model : 0.000861 Octanol/air (Koa) model: 3.85E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.4615 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000625 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.055E+005 Log Koc: 5.608 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 = 4.121 (BCF = 1.321e+004) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 0.395 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.69 hours Half-Life from Model Lake : 157.1 hours (6.546 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.11 percent Total biodegradation: 0.66 percent Total sludge adsorption: 86.92 percent Total to Air: 7.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.03 2.82 1000 Water 1.45 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.53e+003 hr
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