Try beta.chemspider
- 14 of 14 defined stereocentres
(1S,2S,3R,4R,5R,6S,7R,14S,15R,16S,17S,18S,19R,20R)-N,N,5,16-Tetramethyl-21,22-bis(methylene)nonacyclo[18.2.2.1~3,18~.1~7,14~.0~2,19~.0~4,17~.0~5,16~.0~6,15~.0~8,13~]hexacosa-8,10,12-trien-10-amine
C=C2\C(=C)[C@H]3[C@@H]1[C@@H]4C[C@H]([C@@H]1[C@@H]2CC3)[C@@H]8[C@H]4[C@@]9(C)[C@@H]7[C@H]6c5ccc(N(C)C)cc5[C@H](C6)[C@@H]7[C@@]89C
InChI=1S/C32H39N/c1-14-15(2)18-10-9-17(14)25-23-13-24(26(18)25)30-29(23)31(3)27-21-12-22(28(27)32(30,31)4)20-11-16(33(5)6)7-8-19(20)21/h7-8,11,17-18,21-30H,1-2,9-10,12-13H2,3-6H3/t17-,18+,21+,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32-/m0/s1
OJZMMUOUTPOSAI-LEPLHXHPSA-N
CSID:8964446, http://www.chemspider.com/Chemical-Structure.8964446.html (accessed 21:24, Apr 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) = 10.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.38 (Adapted Stein & Brown method) Melting Pt (deg C): 197.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-009 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 9.962e-006 log Kow used: 10.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4942e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.497E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.84 (KowWin est) Log Kaw used: -2.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0339 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5529 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6214 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2663 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7468 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): 2.28E-005 Pa (1.71E-007 mm Hg) Log Koa (Koawin est ): 13.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 7.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.826 Mackay model : 0.913 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 398.4553 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.327 Min Ozone Reaction: OVERALL Ozone Rate Constant = 26.203749 E-17 cm3/molecule-sec Half-Life = 0.044 Days (at 7E11 mol/cm3) Half-Life = 1.050 Hrs Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.71E+008 Log Koc: 8.433 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 = 0.500 (BCF = 3.162) log Kow used: 10.84 (estimated) Volatilization from Water: Henry LC: 5.75E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 23.44 hours Half-Life from Model Lake : 431.1 hours (17.96 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00176 0.399 1000 Water 0.748 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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