Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2E)-3-Methyl-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-2-penten-1-ol
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/C)CCC=C2C)C
InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1
PQTMZYKTDFKGKV-UUMJGGROSA-N
CSID:4946624, http://www.chemspider.com/Chemical-Structure.4946624.html (accessed 08:28, Apr 24, 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) = 7.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.04 (Adapted Stein & Brown method) Melting Pt (deg C): 120.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) Subcooled liquid VP: 1.58E-006 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): 0.03878 log Kow used: 7.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12667 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 : 1.23E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.764E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.10 (KowWin est) Log Kaw used: -2.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4001 Biowin2 (Non-Linear Model) : 0.0309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2929 (weeks-months) Biowin4 (Primary Survey Model) : 3.2512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4108 Biowin6 (MITI Non-Linear Model): 0.1269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5677 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 9.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.000615 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 0.0469 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.4778 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.667 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.175E+004 Log Koc: 4.337 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 = 4.669 (BCF = 4.668e+004) log Kow used: 7.10 (estimated) Volatilization from Water: Henry LC: 0.000123 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.852 hours Half-Life from Model Lake : 250.4 hours (10.43 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00626 0.387 1000 Water 2.09 900 1000 Soil 29.1 1.8e+003 1000 Sediment 68.8 8.1e+003 0 Persistence Time: 2.99e+003 hr
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