Try beta.chemspider
- 4 of 4 defined stereocentres
(1aR,4aS,8S,8aS)-4a,8-Dimethyloctahydro-1aH-naphtho[1,8a-b]oxirene
O1[C@@]32[C@H](CCC[C@]3(CCC[C@@H]12)C)C
InChI=1S/C12H20O/c1-9-5-3-7-11(2)8-4-6-10-12(9,11)13-10/h9-10H,3-8H2,1-2H3/t9-,10+,11-,12+/m0/s1
KKXSVZHUGGQUGL-WHOHXGKFSA-N
CSID:9129351, http://www.chemspider.com/Chemical-Structure.9129351.html (accessed 16:05, Jun 17, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.69 (Adapted Stein & Brown method) Melting Pt (deg C): 31.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.179 (Modified Grain method) Subcooled liquid VP: 0.206 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): 47.4 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-004 atm-m3/mole Group Method: 5.60E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.958E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -1.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0535 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3678 (weeks-months) Biowin4 (Primary Survey Model) : 3.2710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4565 Biowin6 (MITI Non-Linear Model): 0.3123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8900 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): 27.5 Pa (0.206 mm Hg) Log Koa (Koawin est ): 5.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-007 Octanol/air (Koa) model: 5.89E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.95E-006 Mackay model : 8.74E-006 Octanol/air (Koa) model: 4.71E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.1835 E-12 cm3/molecule-sec Half-Life = 0.588 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.059 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 447.3 Log Koc: 2.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.546E+000 L/mol-sec Ka Half-Life at pH 7: 22.626 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.062 (BCF = 115.4) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 0.000397 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.35 hours Half-Life from Model Lake : 149.1 hours (6.214 days) Removal In Wastewater Treatment: Total removal: 27.25 percent Total biodegradation: 0.18 percent Total sludge adsorption: 14.03 percent Total to Air: 13.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.996 14.1 1000 Water 11.5 900 1000 Soil 86.4 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 887 hr
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