Try beta.chemspider
- 3 of 3 defined stereocentres
(1'S,2S,5'R)-1',6-Dimethyl-3H-spiro[1-benzofuran-2,2'-bicyclo[3.1.0]hexan]-5-ol
CC1=CC2=C(C[C@@]3(O2)CC[C@H]4[C@@]3(C4)C)C=C1O
InChI=1S/C15H18O2/c1-9-5-13-10(6-12(9)16)7-15(17-13)4-3-11-8-14(11,15)2/h5-6,11,16H,3-4,7-8H2,1-2H3/t11-,14+,15+/m1/s1
BHDVYQMSXFNVLY-UGFHNGPFSA-N
CSID:10480770, http://www.chemspider.com/Chemical-Structure.10480770.html (accessed 13:27, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.57 (Adapted Stein & Brown method) Melting Pt (deg C): 120.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) Subcooled liquid VP: 9.84E-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): 6.165 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-008 atm-m3/mole Group Method: 1.20E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.456E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -6.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6271 Biowin2 (Non-Linear Model) : 0.6463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1145 (months ) Biowin4 (Primary Survey Model) : 3.1883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4959 Biowin6 (MITI Non-Linear Model): 0.3795 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6582 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): 0.0131 Pa (9.84E-005 mm Hg) Log Koa (Koawin est ): 11.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000229 Octanol/air (Koa) model: 0.0318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00819 Mackay model : 0.018 Octanol/air (Koa) model: 0.718 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9008 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.367 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.801E+004 Log Koc: 4.255 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 = 3.152 (BCF = 1418) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.2E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.405E+004 hours (3085 days) Half-Life from Model Lake : 8.079E+005 hours (3.366E+004 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.0257 2.73 1000 Water 7.41 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 22.6 1.3e+004 0 Persistence Time: 2.76e+003 hr
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