Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,4R,4aS,6S,8aR)-4-Isopropenyl-1,6-dimethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenol
C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](C=C[C@]2(C)O)C(=C)C
InChI=1S/C15H24O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h7-8,11-14,16H,1,5-6,9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1
NQKWUNQUPNPCCJ-LXFSFDBISA-N
CSID:9282041, http://www.chemspider.com/Chemical-Structure.9282041.html (accessed 17:16, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.38 (Adapted Stein & Brown method) Melting Pt (deg C): 61.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000206 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): 12.24 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.250E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -3.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4587 Biowin2 (Non-Linear Model) : 0.1366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5001 (weeks-months) Biowin4 (Primary Survey Model) : 3.3764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2591 Biowin6 (MITI Non-Linear Model): 0.0442 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2332 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): 0.0275 Pa (0.000206 mm Hg) Log Koa (Koawin est ): 7.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 1.2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00393 Mackay model : 0.00866 Octanol/air (Koa) model: 0.000956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0836 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1115 Log Koc: 3.047 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 = 2.868 (BCF = 737.9) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 2.14E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 42.13 hours (1.755 days) Half-Life from Model Lake : 584 hours (24.34 days) Removal In Wastewater Treatment: Total removal: 62.89 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.92 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0716 1.66 1000 Water 13.6 900 1000 Soil 72.7 1.8e+003 1000 Sediment 13.7 8.1e+003 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight