Try beta.chemspider
- 3 of 3 defined stereocentres
(3S,5R,8S)-5-Isopropenyl-3,8-dimethyl-3,4,5,6,7,8-hexahydro-1(2H)-azulenone
C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1
NUWMTBMCSQWPDG-SDDRHHMPSA-N
CSID:4478902, http://www.chemspider.com/Chemical-Structure.4478902.html (accessed 15:18, Apr 25, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.19 (Adapted Stein & Brown method) Melting Pt (deg C): 73.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000968 (Modified Grain method) Subcooled liquid VP: 0.00275 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): 1.975 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.408E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -2.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6504 Biowin2 (Non-Linear Model) : 0.3671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6942 (weeks-months) Biowin4 (Primary Survey Model) : 3.5105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3102 Biowin6 (MITI Non-Linear Model): 0.0935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3033 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.367 Pa (0.00275 mm Hg) Log Koa (Koawin est ): 7.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-006 Octanol/air (Koa) model: 3.45E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000295 Mackay model : 0.000654 Octanol/air (Koa) model: 0.000276 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.5604 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.259373 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.501 Min Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2318 Log Koc: 3.365 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 = 3.132 (BCF = 1355) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 0.000166 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.719 hours Half-Life from Model Lake : 197.2 hours (8.217 days) Removal In Wastewater Treatment: Total removal: 77.67 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.56 percent Total to Air: 1.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0212 0.41 1000 Water 9.23 900 1000 Soil 70.5 1.8e+003 1000 Sediment 20.2 8.1e+003 0 Persistence Time: 1.22e+003 hr
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