Try beta.chemspider
- 13 of 13 defined stereocentres
(2beta,3beta,5beta,25R)-2-Amino-3,5-dihydroxyspirostan-6-one
O=C5C[C@@H]3[C@H](CC[C@@]4([C@@H]2[C@@H](O[C@@]1(OC[C@@H](CC1)C)[C@H]2C)C[C@@H]34)C)[C@]6(C)[C@@]5(O)C[C@@H](O)[C@@H](N)C6
InChI=1S/C27H43NO5/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-21,23,29,31H,5-13,28H2,1-4H3/t14-,15+,16-,17+,18+,19+,20-,21+,23+,24+,25-,26-,27-/m1/s1
QAMBTZDMMYGQMC-UBBDZUFQSA-N
CSID:9758242, http://www.chemspider.com/Chemical-Structure.9758242.html (accessed 22:24, Apr 28, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.86 (Adapted Stein & Brown method) Melting Pt (deg C): 237.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-015 (Modified Grain method) Subcooled liquid VP: 1.13E-012 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): 4.529 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.658E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -12.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5833 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4751 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6990 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2155 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1405 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): 1.51E-010 Pa (1.13E-012 mm Hg) Log Koa (Koawin est ): 16.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+004 Octanol/air (Koa) model: 7E+003 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 = 122.3206 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 15.91 Log Koc: 1.202 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 = 2.412 (BCF = 258.2) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 9.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+011 hours (5.57E+009 days) Half-Life from Model Lake : 1.458E+012 hours (6.077E+010 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00961 2.1 1000 Water 5.11 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 2.44 3.89e+004 0 Persistence Time: 5.99e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight