- Double-bond stereo
- 3 of 3 defined stereocentres
(6aR,9R,10aR)-3-[(1Z)-1-Hepten-1-yl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
CCCCC/C=C\C1=CC(=C2[C@@H]3C[C@@H](CC[C@H]3C(OC2=C1)(C)C)CO)O
InChI=1S/C23H34O3/c1-4-5-6-7-8-9-16-13-20(25)22-18-12-17(15-24)10-11-19(18)23(2,3)26-21(22)14-16/h8-9,13-14,17-19,24-25H,4-7,10-12,15H2,1-3H3/b9-8-/t17-,18-,19-/m1/s1
NJIKRWBGUIYKJM-FORFBYLSSA-N
CSID:8265345, http://www.chemspider.com/Chemical-Structure.8265345.html (accessed 13:13, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.58 (Adapted Stein & Brown method) Melting Pt (deg C): 200.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-011 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.07327 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-012 atm-m3/mole Group Method: 5.35E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.082E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.99 (KowWin est) Log Kaw used: -9.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9625 Biowin2 (Non-Linear Model) : 0.9473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5765 (weeks-months) Biowin4 (Primary Survey Model) : 3.6238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4852 Biowin6 (MITI Non-Linear Model): 0.1987 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2336 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): 1.59E-007 Pa (1.19E-009 mm Hg) Log Koa (Koawin est ): 16.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.9 Octanol/air (Koa) model: 9.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.0007 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 295.6007 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.740 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.052 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.216E+005 Log Koc: 5.085 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 = 4.029 (BCF = 1.068e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 5.35E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.072E+008 hours (8.634E+006 days) Half-Life from Model Lake : 2.261E+009 hours (9.419E+007 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00689 0.73 1000 Water 2.01 900 1000 Soil 33.8 1.8e+003 1000 Sediment 64.1 8.1e+003 0 Persistence Time: 3.34e+003 hr
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