- 7 of 7 defined stereocentres
{(3S,5R,10S,13R,14R,17S)-3-Hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,5,6,7,10,11,12,13,17-dodecahydro-14H-cyclopenta[a]phenanthren-14-yl}acetic acid
C[C@@H]([C@@H]1[C@@]2([C@](C3=C([C@@]4([C@H]([C@@]([C@H](CC4)O)(C)C)CC3)C)CC2)(C=C1)CC(=O)O)C)CCCC(C)C
InChI=1S/C31H50O3/c1-20(2)9-8-10-21(3)22-14-18-31(19-27(33)34)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)13-17-30(22,31)7/h14,18,20-22,25-26,32H,8-13,15-17,19H2,1-7H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31-/m1/s1
AUNLCWKHCZCMHW-HZAPIMJMSA-N
CSID:19983100, http://www.chemspider.com/Chemical-Structure.19983100.html (accessed 20:51, Apr 19, 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) = 9.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.29 (Adapted Stein & Brown method) Melting Pt (deg C): 230.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-014 (Modified Grain method) Subcooled liquid VP: 1.24E-011 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): 3.007e-005 log Kow used: 9.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1585e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.580E-009 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) : 0.0191 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8350 (months ) Biowin4 (Primary Survey Model) : 3.0698 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1917 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7148 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): 1.65E-009 Pa (1.24E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3639 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.627E+005 Log Koc: 5.750 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: 9.92 (estimated) Volatilization from Water: Henry LC: 1.58E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.04E+005 hours (3.35E+004 days) Half-Life from Model Lake : 8.771E+006 hours (3.655E+005 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 0.00879 0.91 1000 Water 1.38 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight