- 7 of 7 defined stereocentres
(4aR,4bS,6aS,7S,10aS,10bR,11R)-8-Chloro-7-hydroxy-7-(hydroxymethyl)-6a,11-dimethyl-4,4a,4b,5,6,6a,7,10,10a,10b,11,12-dodecahydro-2(3H)-chrysenone
O=C4\C=C2/[C@@H]([C@H]1CC[C@@]3([C@@](O)(C(\Cl)=C/C[C@H]3[C@@H]1[C@H](C)C2)CO)C)CC4
InChI=1S/C21H29ClO3/c1-12-9-13-10-14(24)3-4-15(13)16-7-8-20(2)17(19(12)16)5-6-18(22)21(20,25)11-23/h6,10,12,15-17,19,23,25H,3-5,7-9,11H2,1-2H3/t12-,15+,16-,17+,19-,20+,21+/m1/s1
HSOKFQPLPUYVGR-GDZXWYOCSA-N
CSID:9727107, http://www.chemspider.com/Chemical-Structure.9727107.html (accessed 17:14, Mar 28, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.89 (Adapted Stein & Brown method) Melting Pt (deg C): 197.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-011 (Modified Grain method) Subcooled liquid VP: 6.65E-010 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): 6.32 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.825E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -8.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2601 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9328 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2849 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9092 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): 8.87E-008 Pa (6.65E-010 mm Hg) Log Koa (Koawin est ): 11.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.8 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.893 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.6618 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.556412 E-17 cm3/molecule-sec Half-Life = 0.152 Days (at 7E11 mol/cm3) Half-Life = 3.640 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 416 Log Koc: 2.619 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 = 1.916 (BCF = 82.33) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.767E+006 hours (3.236E+005 days) Half-Life from Model Lake : 8.473E+007 hours (3.53E+006 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.033 1.24 1000 Water 14.2 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.949 1.3e+004 0 Persistence Time: 1.66e+003 hr
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