Try beta.chemspider
- 1 of 2 defined stereocentres
(4aS)-3,4-Bis(bromomethyl)-4a,8,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone
C[C@]12CCCC(C1CC(=O)C(=C2CBr)CBr)(C)C
InChI=1S/C15H22Br2O/c1-14(2)5-4-6-15(3)11(9-17)10(8-16)12(18)7-13(14)15/h13H,4-9H2,1-3H3/t13?,15-/m1/s1
DMTHIPXSMWHVAP-AWKYBWMHSA-N
CSID:4448737, http://www.chemspider.com/Chemical-Structure.4448737.html (accessed 12:53, Jul 2, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.49 (Adapted Stein & Brown method) Melting Pt (deg C): 137.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-006 (Modified Grain method) Subcooled liquid VP: 6.87E-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): 0.06022 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10616 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 : 2.50E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.139E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -3.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1141 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9747 (months ) Biowin4 (Primary Survey Model) : 3.0438 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2250 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1334 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): 0.00916 Pa (6.87E-005 mm Hg) Log Koa (Koawin est ): 9.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000328 Octanol/air (Koa) model: 0.00112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0255 Octanol/air (Koa) model: 0.0825 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.8122 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.383 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.890000 E-17 cm3/molecule-sec Half-Life = 0.606 Days (at 7E11 mol/cm3) Half-Life = 14.552 Hrs Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4038 Log Koc: 3.606 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 = 3.665 (BCF = 4622) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 2.5E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 457.4 hours (19.06 days) Half-Life from Model Lake : 5153 hours (214.7 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.32 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.034 2.32 1000 Water 4.44 1.44e+003 1000 Soil 43.6 2.88e+003 1000 Sediment 52 1.3e+004 0 Persistence Time: 3.19e+003 hr
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