Try beta.chemspider
- 2 of 2 defined stereocentres
(4aS,7R)-7-(3-Chloro-1-propen-2-yl)-1,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
ClCC(=C)/[C@H]2C\C1=C(\C(=O)CC[C@@]1(CC2)C)C
InChI=1S/C15H21ClO/c1-10(9-16)12-4-6-15(3)7-5-14(17)11(2)13(15)8-12/h12H,1,4-9H2,2-3H3/t12-,15+/m1/s1
WOUDFPPZSYAUTD-DOMZBBRYSA-N
CSID:9293704, http://www.chemspider.com/Chemical-Structure.9293704.html (accessed 03:24, Jul 4, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.55 (Adapted Stein & Brown method) Melting Pt (deg C): 102.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-005 (Modified Grain method) Subcooled liquid VP: 0.00026 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): 0.7259 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.108E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -2.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3387 Biowin2 (Non-Linear Model) : 0.0099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2328 (months ) Biowin4 (Primary Survey Model) : 3.2068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3202 Biowin6 (MITI Non-Linear Model): 0.0691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7455 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): 0.0347 Pa (0.00026 mm Hg) Log Koa (Koawin est ): 7.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E-005 Octanol/air (Koa) model: 1.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00312 Mackay model : 0.00688 Octanol/air (Koa) model: 0.00153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.9742 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.417500 E-17 cm3/molecule-sec Half-Life = 0.136 Days (at 7E11 mol/cm3) Half-Life = 3.267 Hrs Fraction sorbed to airborne particulates (phi): 0.005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4138 Log Koc: 3.617 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 = 3.355 (BCF = 2266) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 5.84E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.56 hours Half-Life from Model Lake : 324.9 hours (13.54 days) Removal In Wastewater Treatment: Total removal: 84.69 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.66 percent Total to Air: 0.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0271 1.12 1000 Water 6.25 1.44e+003 1000 Soil 59.8 2.88e+003 1000 Sediment 33.9 1.3e+004 0 Persistence Time: 2.31e+003 hr
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