Try beta.chemspider
- 12 of 12 defined stereocentres
(3beta,5alpha,25S)-Spirostan-3-amine
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)OC1
InChI=1S/C27H45NO2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24H,5-15,28H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
BADUKLRFTFBRSD-PUHUBZITSA-N
CSID:10181207, http://www.chemspider.com/Chemical-Structure.10181207.html (accessed 17:53, May 23, 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) = 7.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.63 (Adapted Stein & Brown method) Melting Pt (deg C): 192.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.9E-009 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 0.0214 log Kow used: 7.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.508E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.10 (KowWin est) Log Kaw used: -6.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5430 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6513 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0453 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7872 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): 4.48E-005 Pa (3.36E-007 mm Hg) Log Koa (Koawin est ): 13.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.067 Octanol/air (Koa) model: 17.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.707 Mackay model : 0.843 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.8518 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.190 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.226E+004 Log Koc: 4.859 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 = 4.668 (BCF = 4.66e+004) log Kow used: 7.10 (estimated) Volatilization from Water: Henry LC: 4.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.763E+005 hours (1.151E+004 days) Half-Life from Model Lake : 3.015E+006 hours (1.256E+005 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.00617 2.38 1000 Water 0.752 4.32e+003 1000 Soil 45.5 8.64e+003 1000 Sediment 53.7 3.89e+004 0 Persistence Time: 1.19e+004 hr
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