Try beta.chemspider
- 10 of 10 defined stereocentres
(6alpha)-6-Hydroxyhop-22(30)-en-29-oic acid
C[C@]1([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@@H]([C@@]5([C@H]([C@H](CC5)C(=C)C(=O)O)CC4)C)CC3)C)(C[C@@H]2O)C)(CCC1)C)C
InChI=1S/C30H48O3/c1-18(25(32)33)19-11-15-27(4)20(19)12-16-29(6)22(27)9-10-23-28(5)14-8-13-26(2,3)24(28)21(31)17-30(23,29)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30-/m1/s1
MQKWYZOQVYYVSK-HXDGROSGSA-N
CSID:16738166, http://www.chemspider.com/Chemical-Structure.16738166.html (accessed 19:56, Apr 23, 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) = 8.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.42 (Adapted Stein & Brown method) Melting Pt (deg C): 223.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-013 (Modified Grain method) Subcooled liquid VP: 3.84E-011 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): 0.001607 log Kow used: 8.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.00 (KowWin est) Log Kaw used: -7.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1581 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6539 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9366 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3206 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1034 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): 5.12E-009 Pa (3.84E-011 mm Hg) Log Koa (Koawin est ): 15.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 586 Octanol/air (Koa) model: 1.38E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.0585 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.211 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2.798E+005 Log Koc: 5.447 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 = 1.000 (BCF = 10) log Kow used: 8.00 (estimated) Volatilization from Water: Henry LC: 4.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.87E+006 hours (1.196E+005 days) Half-Life from Model Lake : 3.131E+007 hours (1.304E+006 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0132 3.74 1000 Water 0.731 4.32e+003 1000 Soil 41.6 8.64e+003 1000 Sediment 57.6 3.89e+004 0 Persistence Time: 1.12e+004 hr
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