Try beta.chemspider
- 7 of 12 defined stereocentres
(1beta,5xi,9xi,12beta,14xi,17xi,20R,24S)-20,24-Epoxydammarane-1,3,12,25-tetrol
C[C@@]1(CC[C@H](O1)C(C)(C)O)C2CCC3([C@@H]2[C@@H](CC4[C@]3(CCC5[C@@]4([C@@H](CC(C5(C)C)O)O)C)C)O)C
InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17?,18-,19?,20?,21?,22-,23+,24+,27-,28?,29-,30+/m1/s1
ZDMWPLUKUXQVLI-BIFUZHIISA-N
CSID:5144085, http://www.chemspider.com/Chemical-Structure.5144085.html (accessed 21:41, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.79 (Adapted Stein & Brown method) Melting Pt (deg C): 243.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-016 (Modified Grain method) Subcooled liquid VP: 1.15E-013 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): 0.1154 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 190.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E-012 atm-m3/mole Group Method: 9.52E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.764E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -9.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4618 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3088 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5948 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3975 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3093 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): 1.53E-011 Pa (1.15E-013 mm Hg) Log Koa (Koawin est ): 13.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+005 Octanol/air (Koa) model: 21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.1672 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.335 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.153E+004 Log Koc: 4.789 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 = 2.762 (BCF = 577.8) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 9.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.441E+008 hours (6.004E+006 days) Half-Life from Model Lake : 1.572E+009 hours (6.549E+007 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0214 2.67 1000 Water 5.39 4.32e+003 1000 Soil 86.4 8.64e+003 1000 Sediment 8.21 3.89e+004 0 Persistence Time: 5.19e+003 hr
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