Try beta.chemspider
- 11 of 11 defined stereocentres
(2alpha,3beta)-Urs-12-ene-2,3,19,23,24-pentol
C[C@H]1[C@]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(CO)CO)O)O)C)C)C)(CC1)C)(O)C
InChI=1S/C30H50O5/c1-18-9-11-25(2)13-14-27(4)19(23(25)29(18,6)35)7-8-21-26(3)15-20(33)24(34)30(16-31,17-32)22(26)10-12-28(21,27)5/h7,18,20-24,31-35H,8-17H2,1-6H3/t18-,20-,21-,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1
RLCUKXXGZYXKAF-WZMFRAHISA-N
CSID:10276063, http://www.chemspider.com/Chemical-Structure.10276063.html (accessed 03:36, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.62 (Adapted Stein & Brown method) Melting Pt (deg C): 263.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-017 (Modified Grain method) Subcooled liquid VP: 4.43E-015 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): 0.09842 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1054.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.151E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -7.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0453 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4819 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7369 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6424 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8606 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): 5.91E-013 Pa (4.43E-015 mm Hg) Log Koa (Koawin est ): 12.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E+006 Octanol/air (Koa) model: 0.759 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.9356 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 1.536E+006 Log Koc: 6.186 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 = 2.836 (BCF = 684.8) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 3.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.211E+006 hours (1.755E+005 days) Half-Life from Model Lake : 4.594E+007 hours (1.914E+006 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.0102 1.15 1000 Water 5.4 4.32e+003 1000 Soil 84.4 8.64e+003 1000 Sediment 10.2 3.89e+004 0 Persistence Time: 5.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight