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- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
6-Amino-7-{(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]-3,7-dimethyl-2,6-nonadien-1-yl}-9-methyl-7H-purin-9-ium
n1c(c2c(nc1)[n+](cn2C\C=C(/C)CC\C=C(/C)CC[C@@H]3C(=C)\CCCC3(C)C)C)N
InChI=1S/C26H40N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,17-18,22H,3,7-8,10-13,15-16H2,1-2,4-6H3,(H2,27,28,29)/q+1/b19-9+,20-14+/t22-/m1/s1
PPCBHTAMQFLZHZ-DYKJIVJTSA-N
CSID:9423149, http://www.chemspider.com/Chemical-Structure.9423149.html (accessed 14:47, 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) = 9.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.91 (Adapted Stein & Brown method) Melting Pt (deg C): 251.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-013 (Modified Grain method) Subcooled liquid VP: 1.94E-010 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): 4.585e-005 log Kow used: 9.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.962E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.00 (KowWin est) Log Kaw used: -6.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1291 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9203 (months ) Biowin4 (Primary Survey Model) : 2.9776 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2703 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8494 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): 2.59E-008 Pa (1.94E-010 mm Hg) Log Koa (Koawin est ): 15.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 116 Octanol/air (Koa) model: 2.07E+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 = 438.6460 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.557 Min Ozone Reaction: OVERALL Ozone Rate Constant = 87.199997 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.925 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.179E+006 Log Koc: 6.502 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 = 2.063 (BCF = 115.7) log Kow used: 9.00 (estimated) Volatilization from Water: Henry LC: 2.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.131E+005 hours (1.721E+004 days) Half-Life from Model Lake : 4.507E+006 hours (1.878E+005 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 0.00208 0.205 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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