Try beta.chemspider
- 6 of 6 defined stereocentres
2-{(1R,4aS,5R,7R,8aS)-7-Hydroxy-5-[(2S)-1-iodo-2-propanyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}-3-methyl-1-buten-1-one
IC[C@@H](C)[C@@H]2C[C@H](O)C[C@H]1[C@@H]2\C=C(/C[C@H]1C(=C=O)\C(C)C)C
InChI=1S/C19H29IO2/c1-11(2)19(10-21)17-6-12(3)5-16-15(13(4)9-20)7-14(22)8-18(16)17/h5,11,13-18,22H,6-9H2,1-4H3/t13-,14+,15+,16-,17-,18+/m1/s1
UMVHXMZEEPZYIT-YRDXOGEASA-N
CSID:9593492, http://www.chemspider.com/Chemical-Structure.9593492.html (accessed 07:23, Apr 25, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.33 (Adapted Stein & Brown method) Melting Pt (deg C): 134.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-008 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 0.153 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.338E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7081 Biowin2 (Non-Linear Model) : 0.1436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4391 (weeks-months) Biowin4 (Primary Survey Model) : 3.3765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2880 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1085 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): 2.96E-005 Pa (2.22E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.101 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.785 Mackay model : 0.89 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.6621 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.369686 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 38.050 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1615 Log Koc: 3.208 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 = 3.547 (BCF = 3520) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 6.34E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.885E+004 hours (785.5 days) Half-Life from Model Lake : 2.058E+005 hours (8576 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.00995 0.405 1000 Water 7.07 900 1000 Soil 46 1.8e+003 1000 Sediment 46.9 8.1e+003 0 Persistence Time: 1.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight