Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,4aR,7R,8aR)-7-(2-Hydroxy-2-propanyl)-1,4a-dimethyldecahydro-1-naphthalenol
C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)O
InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1
LKKDASYGWYYFIK-QHSBEEBCSA-N
CSID:144875, http://www.chemspider.com/Chemical-Structure.144875.html (accessed 22:06, Jun 3, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.87 (Adapted Stein & Brown method) Melting Pt (deg C): 97.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-006 (Modified Grain method) Subcooled liquid VP: 1.81E-005 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): 15.33 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 593.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-006 atm-m3/mole Group Method: 1.31E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.325E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -4.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0813 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0316 (months ) Biowin4 (Primary Survey Model) : 3.0406 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3447 Biowin6 (MITI Non-Linear Model): 0.1214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1261 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): 0.00241 Pa (1.81E-005 mm Hg) Log Koa (Koawin est ): 8.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 3.75E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.043 Mackay model : 0.0905 Octanol/air (Koa) model: 0.00299 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.7346 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.592 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.01 Log Koc: 1.653 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 = 2.222 (BCF = 166.9) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 1.01E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 900.4 hours (37.51 days) Half-Life from Model Lake : 9952 hours (414.7 days) Removal In Wastewater Treatment: Total removal: 21.88 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.182 7.18 1000 Water 13.6 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 2.48 1.3e+004 0 Persistence Time: 1.67e+003 hr
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