Try beta.chemspider
- 7 of 7 defined stereocentres
(3S,5R,10S,13R,14R,17R)-17-[(2R)-2-Heptanyl]-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CCCCC[C@H]([C@@H]1[C@@]2([C@](C3=C([C@@]4([C@H]([C@@]([C@H](CC4)O)(C)C)CC3)C)CC2)(CC1)C)C)C
InChI=1S/C29H50O/c1-8-9-10-11-20(2)21-14-18-29(7)23-12-13-24-26(3,4)25(30)16-17-27(24,5)22(23)15-19-28(21,29)6/h20-21,24-25,30H,8-19H2,1-7H3/t20-,21-,24+,25+,27-,28-,29+/m1/s1
BEIRSHXJIVLGHE-LRACWDLYSA-N
CSID:19993885, http://www.chemspider.com/Chemical-Structure.19993885.html (accessed 18:37, 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) = 10.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.72 (Adapted Stein & Brown method) Melting Pt (deg C): 189.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method) Subcooled liquid VP: 6.2E-009 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): 9.379e-006 log Kow used: 10.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8701e-005 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]: 6.924E-006 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) : 0.0815 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8925 (months ) Biowin4 (Primary Survey Model) : 3.0342 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2550 Biowin6 (MITI Non-Linear Model): 0.0269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1465 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): 8.27E-007 Pa (6.2E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.5856 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.882 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.623E+006 Log Koc: 6.559 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 = 0.500 (BCF = 3.162) log Kow used: 10.46 (estimated) Volatilization from Water: Henry LC: 6.92E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 174.3 hours (7.262 days) Half-Life from Model Lake : 2072 hours (86.34 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0113 1.2 1000 Water 1.38 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight