Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,10aR)-3-(5-Bromopentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)CCCCCBr)O
InChI=1S/C21H29BrO2/c1-14-8-9-17-16(11-14)20-18(23)12-15(7-5-4-6-10-22)13-19(20)24-21(17,2)3/h8,12-13,16-17,23H,4-7,9-11H2,1-3H3/t16-,17-/m1/s1
WUHQTFATTHTTJQ-IAGOWNOFSA-N
CSID:9676873, http://www.chemspider.com/Chemical-Structure.9676873.html (accessed 05:56, Jun 1, 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) = 7.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.85 (Adapted Stein & Brown method) Melting Pt (deg C): 186.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-009 (Modified Grain method) Subcooled liquid VP: 1.12E-007 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): 0.002115 log Kow used: 7.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-008 atm-m3/mole Group Method: 3.88E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.580E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.94 (KowWin est) Log Kaw used: -5.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6872 Biowin2 (Non-Linear Model) : 0.0117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9953 (months ) Biowin4 (Primary Survey Model) : 3.1419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1737 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3168 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): 1.49E-005 Pa (1.12E-007 mm Hg) Log Koa (Koawin est ): 13.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.201 Octanol/air (Koa) model: 18.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.879 Mackay model : 0.941 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.4583 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.966 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.128E+006 Log Koc: 6.052 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 = 3.521 (BCF = 3316) log Kow used: 7.94 (estimated) Volatilization from Water: Henry LC: 3.88E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.993E+005 hours (1.247E+004 days) Half-Life from Model Lake : 3.265E+006 hours (1.36E+005 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 0.00351 0.362 1000 Water 1.4 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight