- 9 of 10 defined stereocentres
(3alpha,5xi,12beta,14beta)-Dammar-24-ene-3,12,20-triol
CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)O)C)O)C
InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22?,23+,24+,25-,27-,28+,29-,30-/m0/s1
PYXFVCFISTUSOO-ZEUDUZSSSA-N
CSID:2338383, http://www.chemspider.com/Chemical-Structure.2338383.html (accessed 15:02, Nov 30, 2023)
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) = 7.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.50 (Adapted Stein & Brown method) Melting Pt (deg C): 222.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-014 (Modified Grain method) Subcooled liquid VP: 3.76E-012 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): 0.0005767 log Kow used: 7.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.23E-007 atm-m3/mole Group Method: 5.23E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.038E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.43 (KowWin est) Log Kaw used: -4.670 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0740 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4403 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6747 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3228 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8311 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): 5.01E-010 Pa (3.76E-012 mm Hg) Log Koa (Koawin est ): 12.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E+003 Octanol/air (Koa) model: 0.309 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.5473 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 4.162E+005 Log Koc: 5.619 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 = 4.222 (BCF = 1.669e+004) log Kow used: 7.43 (estimated) Volatilization from Water: Henry LC: 5.23E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2405 hours (100.2 days) Half-Life from Model Lake : 2.642E+004 hours (1101 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00209 0.474 1000 Water 0.784 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.4 3.89e+004 0 Persistence Time: 1.06e+004 hr
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