- 4 of 4 defined stereocentres
(2beta,5alpha,12beta,19alpha)-Aspidospermidine
N2c1ccccc1[C@@]54[C@@H]2CC[C@]3([C@@H]5N(CCC3)CC4)CC
InChI=1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m0/s1
YAAIPCQYJYPITK-VJANTYMQSA-N
CSID:8260738, http://www.chemspider.com/Chemical-Structure.8260738.html (accessed 00:35, Mar 29, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.93 (Adapted Stein & Brown method) Melting Pt (deg C): 155.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-006 (Modified Grain method) Subcooled liquid VP: 2.84E-005 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): 34.05 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.430E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -7.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1938 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7610 (months ) Biowin4 (Primary Survey Model) : 2.7370 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0103 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3815 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): 0.00379 Pa (2.84E-005 mm Hg) Log Koa (Koawin est ): 11.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000792 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0278 Mackay model : 0.0596 Octanol/air (Koa) model: 0.894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5082 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.345E+004 Log Koc: 4.129 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 = 2.606 (BCF = 403.7) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.864E+005 hours (3.693E+004 days) Half-Life from Model Lake : 9.67E+006 hours (4.029E+005 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00478 2.18 1000 Water 8.45 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.1 1.3e+004 0 Persistence Time: 2.84e+003 hr
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