Try beta.chemspider
- 9 of 9 defined stereocentres
(2aR,3aS,3bS,3cS,5aS,5bS,6aS,7aS,7bS)-5b-Acetyl-9-chloro-3b,5a-dimethyl-2a,3,3a,3b,3c,4,5,5a,5b,6,6a,7,7a,7b-tetradecahydro-2H-cyclopropa[3,4]cyclopenta[1,2-a]cyclopropa[g]phenanthren-2-one
CC(=O)[C@@]12C[C@@H]1C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C=C(C5=CC(=O)[C@@H]6C[C@@H]6[C@]45C)Cl)C
InChI=1S/C23H27ClO2/c1-11(25)23-10-12(23)6-16-13-8-19(24)18-9-20(26)14-7-17(14)22(18,3)15(13)4-5-21(16,23)2/h8-9,12-17H,4-7,10H2,1-3H3/t12-,13+,14+,15-,16-,17-,21-,22-,23-/m0/s1
VUWYSFAIXUWQRQ-VMKBGRNBSA-N
CSID:9901386, http://www.chemspider.com/Chemical-Structure.9901386.html (accessed 11:08, Apr 26, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.53 (Adapted Stein & Brown method) Melting Pt (deg C): 178.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-007 (Modified Grain method) Subcooled liquid VP: 4.51E-006 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): 0.7423 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09689 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 : 1.15E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.495E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -6.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0786 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5250 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7072 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2350 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7142 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): 0.000601 Pa (4.51E-006 mm Hg) Log Koa (Koawin est ): 10.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00499 Octanol/air (Koa) model: 0.0144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.153 Mackay model : 0.285 Octanol/air (Koa) model: 0.535 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.7613 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.045 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.752895 E-17 cm3/molecule-sec Half-Life = 1.522 Days (at 7E11 mol/cm3) Half-Life = 36.531 Hrs Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.368E+004 Log Koc: 4.640 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 = 2.721 (BCF = 526.2) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 1.15E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.805E+004 hours (4086 days) Half-Life from Model Lake : 1.07E+006 hours (4.458E+004 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.0134 3.68 1000 Water 4.49 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 5.9 3.89e+004 0 Persistence Time: 6.54e+003 hr
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