Try beta.chemspider
- 8 of 8 defined stereocentres
Picrasane
C[C@@H]1CCC[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2CC[C@@H]([C@@H]4CCO3)C)C)C
InChI=1S/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1
XKTUNHQVVRTGNO-XYQAPHKRSA-N
CSID:7827633, http://www.chemspider.com/Chemical-Structure.7827633.html (accessed 06:38, 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) = 6.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.38 (Adapted Stein & Brown method) Melting Pt (deg C): 106.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000557 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): 0.04538 log Kow used: 6.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-004 atm-m3/mole Group Method: 2.39E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.496E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.43 (KowWin est) Log Kaw used: -1.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1060 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1243 (months ) Biowin4 (Primary Survey Model) : 3.1120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2188 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1313 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): 0.0743 Pa (0.000557 mm Hg) Log Koa (Koawin est ): 7.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04E-005 Octanol/air (Koa) model: 2.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00146 Mackay model : 0.00322 Octanol/air (Koa) model: 0.00192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7800 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.608E+004 Log Koc: 4.664 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 = 4.248 (BCF = 1.769e+004) log Kow used: 6.43 (estimated) Volatilization from Water: Henry LC: 0.000673 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.222 hours Half-Life from Model Lake : 178.1 hours (7.419 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.38 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0632 4.69 1000 Water 1.95 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 61.8 1.3e+004 0 Persistence Time: 3.83e+003 hr
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