Try beta.chemspider
- 9 of 9 defined stereocentres
9-Methyl-3-oxours-12-en-28-oic acid
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@]4([C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI=1S/C31H48O3/c1-19-9-16-31(25(33)34)18-17-27(5)21(24(31)20(19)2)10-14-30(8)28(6)13-12-23(32)26(3,4)22(28)11-15-29(27,30)7/h10,19-20,22,24H,9,11-18H2,1-8H3,(H,33,34)/t19-,20+,22+,24+,27-,28+,29+,30-,31+/m1/s1
CWOTYIYSILMQNU-YGASABAZSA-N
CSID:424926, http://www.chemspider.com/Chemical-Structure.424926.html (accessed 16:38, 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) = 7.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.91 (Adapted Stein & Brown method) Melting Pt (deg C): 226.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-011 (Modified Grain method) Subcooled liquid VP: 4.77E-009 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): 0.0005451 log Kow used: 7.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024654 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 : 1.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.711E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.86 (KowWin est) Log Kaw used: -6.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4997 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2328 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6142 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2591 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0068 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): 6.36E-007 Pa (4.77E-009 mm Hg) Log Koa (Koawin est ): 14.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.72 Octanol/air (Koa) model: 32.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.7053 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.029 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.541E+005 Log Koc: 5.932 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: 7.86 (estimated) Volatilization from Water: Henry LC: 1.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.46E+004 hours (3942 days) Half-Life from Model Lake : 1.032E+006 hours (4.301E+004 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00547 1.33 1000 Water 0.753 4.32e+003 1000 Soil 40.3 8.64e+003 1000 Sediment 59 3.89e+004 0 Persistence Time: 1.08e+004 hr
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