Try beta.chemspider
- 5 of 5 defined stereocentres
Pimara-8(14),15-dien-18-oic acid
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1
MHVJRKBZMUDEEV-APQLOABGSA-N
CSID:191072, http://www.chemspider.com/Chemical-Structure.191072.html (accessed 04:29, Jul 8, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.06 (Adapted Stein & Brown method) Melting Pt (deg C): 154.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method) MP (exp database): 218.5 deg C Subcooled liquid VP: 1.37E-005 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): 0.09232 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18588 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 : 5.96E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.087E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -3.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1245 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2590 (weeks-months) Biowin4 (Primary Survey Model) : 3.3366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3853 Biowin6 (MITI Non-Linear Model): 0.0907 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2738 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): 0.00183 Pa (1.37E-005 mm Hg) Log Koa (Koawin est ): 10.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00164 Octanol/air (Koa) model: 0.00284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.056 Mackay model : 0.116 Octanol/air (Koa) model: 0.185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.3941 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.984 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.102E+004 Log Koc: 4.323 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 = 1.750 (BCF = 56.23) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 5.96E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 172.6 hours (7.192 days) Half-Life from Model Lake : 2029 hours (84.54 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.58 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 0.0212 1.28 1000 Water 2.75 900 1000 Soil 31.2 1.8e+003 1000 Sediment 66 8.1e+003 0 Persistence Time: 2.81e+003 hr
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