Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-3-(4-Chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-2-propen-1-one
Clc1ccc(cc1)\C=C\C(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C
InChI=1S/C19H23ClO2/c1-17(2)14-10-11-18(17,3)19(22,12-14)16(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,22H,10-12H2,1-3H3/b9-6+/t14-,18-,19+/m1/s1
RURMPKBAUDMDKL-ALIGVQPQSA-N
CSID:9613416, http://www.chemspider.com/Chemical-Structure.9613416.html (accessed 00:02, Jun 12, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.48 (Adapted Stein & Brown method) Melting Pt (deg C): 154.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 0.5273 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.911E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -4.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1316 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6291 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7398 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2084 Biowin6 (MITI Non-Linear Model): 0.0243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0488 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): 3.13E-005 Pa (2.35E-007 mm Hg) Log Koa (Koawin est ): 10.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0957 Octanol/air (Koa) model: 0.00678 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 0.352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8462 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.6862 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.181 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.954 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1917 Log Koc: 3.283 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 = 3.598 (BCF = 3958) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 3.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3104 hours (129.3 days) Half-Life from Model Lake : 3.401E+004 hours (1417 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 0.0193 3.74 1000 Water 2.44 4.32e+003 1000 Soil 58.5 8.64e+003 1000 Sediment 39.1 3.89e+004 0 Persistence Time: 7.84e+003 hr
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