Try beta.chemspider
- 10 of 10 defined stereocentres
(2R,4aS,4bS,6aS,6bR,7R,8aR,12aS,13aR,15aS)-9-Isopropylidene-N,N,4a,6a,7-pentamethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,8a,9,10,11,12a,13,13a,15,15a-icosahydro-1H-naphtho[2',1':4,5]indeno[2,1-e]indolizin-2-amin e
C[C@@H]1C[C@@H]2C(=C(C)C)CCN2[C@@H]3[C@H]1[C@]4(CC[C@@H]5C(=CC[C@@H]6[C@@]5(CC[C@H](C6)N(C)C)C)[C@@H]4C3)C
InChI=1S/C31H50N2/c1-19(2)23-12-15-33-27(23)16-20(3)29-28(33)18-26-24-9-8-21-17-22(32(6)7)10-13-30(21,4)25(24)11-14-31(26,29)5/h9,20-22,25-29H,8,10-18H2,1-7H3/t20-,21+,22-,25-,26+,27-,28+,29+,30+,31+/m1/s1
DDLGAIMIRZSOGX-IJJBCYRISA-N
CSID:552947, http://www.chemspider.com/Chemical-Structure.552947.html (accessed 22:24, May 2, 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) = 8.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.34 (Adapted Stein & Brown method) Melting Pt (deg C): 202.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-009 (Modified Grain method) Subcooled liquid VP: 9.64E-008 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): 0.0003774 log Kow used: 8.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.027E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.90 (KowWin est) Log Kaw used: -4.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2454 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2692 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3145 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3574 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4971 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): 1.29E-005 Pa (9.64E-008 mm Hg) Log Koa (Koawin est ): 13.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.233 Octanol/air (Koa) model: 17.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 362.9446 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.218 Min Ozone Reaction: OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.124 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.165E+007 Log Koc: 7.500 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 = 2.209 (BCF = 161.6) log Kow used: 8.90 (estimated) Volatilization from Water: Henry LC: 2.68E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4640 hours (193.3 days) Half-Life from Model Lake : 5.08E+004 hours (2117 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000612 0.136 1000 Water 0.752 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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