- 3 of 3 defined stereocentres
(1S,13S,15S)-8,10,15-Trihydroxy-6,14,14-trimethyl-1,5-bis(3-methyl-2-buten-1-yl)tetracyclo[11.3.1.0~2,11~.0~4,9~]heptadeca-2,4,6,8,10-pentaene-12,17-dione
Cc1cc(c2c(c1CC=C(C)C)cc3c(c2O)C(=O)[C@@H]4C(=O)[C@]3(C[C@@H](C4(C)C)O)CC=C(C)C)O
InChI=1S/C30H36O5/c1-15(2)8-9-18-17(5)12-21(31)23-19(18)13-20-24(26(23)33)27(34)25-28(35)30(20,11-10-16(3)4)14-22(32)29(25,6)7/h8,10,12-13,22,25,31-33H,9,11,14H2,1-7H3/t22-,25+,30-/m0/s1
NRVDUEFDDRPHGV-KIYFCNKGSA-N
CSID:17342823, http://www.chemspider.com/Chemical-Structure.17342823.html (accessed 19:44, Mar 28, 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) = 7.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.15 (Adapted Stein & Brown method) Melting Pt (deg C): 283.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-018 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 0.003933 log Kow used: 7.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.734E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.61 (KowWin est) Log Kaw used: -15.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6661 Biowin2 (Non-Linear Model) : 0.0176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7997 (months ) Biowin4 (Primary Survey Model) : 2.8805 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0656 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6460 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): 4.67E-013 Pa (3.5E-015 mm Hg) Log Koa (Koawin est ): 23.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E+006 Octanol/air (Koa) model: 6.79E+010 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 = 395.9064 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.452 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 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 : 1.741E+005 Log Koc: 5.241 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 = 3.133 (BCF = 1359) log Kow used: 7.61 (estimated) Volatilization from Water: Henry LC: 3.6E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.551E+014 hours (1.479E+013 days) Half-Life from Model Lake : 3.873E+015 hours (1.614E+014 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.00143 0.214 1000 Water 1.35 1.44e+003 1000 Soil 34.3 2.88e+003 1000 Sediment 64.4 1.3e+004 0 Persistence Time: 5.1e+003 hr
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