Try beta.chemspider
- 11 of 11 defined stereocentres
(3alpha,5alpha,6beta,25alpha)-Cev-13(17)-ene-3,6-diol
C[C@@H]1CC[C@H]2[C@@H](C3=C(CN2C1)[C@@H]4C[C@H]5[C@H]([C@@H]4CC3)C[C@H]([C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C
InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
OEJGVNMSFPGDPP-RHNKUPFDSA-N
CSID:2340438, http://www.chemspider.com/Chemical-Structure.2340438.html (accessed 06:42, May 13, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.49 (Adapted Stein & Brown method) Melting Pt (deg C): 214.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-013 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 0.1048 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.145E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -7.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4789 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1381 (months ) Biowin4 (Primary Survey Model) : 3.0684 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1293 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4718 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): 5.77E-009 Pa (4.33E-011 mm Hg) Log Koa (Koawin est ): 14.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 520 Octanol/air (Koa) model: 31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.6786 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! 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 : 7.075E+004 Log Koc: 4.850 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 = 4.159 (BCF = 1.442e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 3.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.015E+006 hours (1.256E+005 days) Half-Life from Model Lake : 3.289E+007 hours (1.37E+006 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.00221 0.192 1000 Water 2.25 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 64.1 1.3e+004 0 Persistence Time: 4.15e+003 hr
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