Try beta.chemspider
- 2 of 3 defined stereocentres
4-[(Diaminomethylene)amino]butyl (7S,8aR)-7-heptyl-4-pentyl-2,4,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
CCCCCCC[C@H]1C[C@H]2CCC3=C(C(N=C(N23)N1)CCCCC)C(=O)OCCCCNC(=N)N
InChI=1S/C27H48N6O2/c1-3-5-7-8-10-13-20-19-21-15-16-23-24(25(34)35-18-12-11-17-30-26(28)29)22(14-9-6-4-2)32-27(31-20)33(21)23/h20-22H,3-19H2,1-2H3,(H,31,32)(H4,28,29,30)/t20-,21+,22?/m0/s1
JHUNDPSWNACCLC-UGGDCYSXSA-N
CSID:9929964, http://www.chemspider.com/Chemical-Structure.9929964.html (accessed 06:44, Jul 9, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.10 (Adapted Stein & Brown method) Melting Pt (deg C): 285.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-015 (Modified Grain method) Subcooled liquid VP: 2.32E-012 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): 0.02118 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.017E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -18.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9059 Biowin2 (Non-Linear Model) : 0.9789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8560 (weeks ) Biowin4 (Primary Survey Model) : 3.9097 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3911 Biowin6 (MITI Non-Linear Model): 0.0593 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3355 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): 3.09E-010 Pa (2.32E-012 mm Hg) Log Koa (Koawin est ): 23.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E+003 Octanol/air (Koa) model: 7.55E+010 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 = 204.0535 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 3.223E+007 Log Koc: 7.508 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec Kb Half-Life at pH 8: 13.243 years Kb Half-Life at pH 7: 132.432 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.449 (BCF = 281) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.95E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.638E+016 hours (2.766E+015 days) Half-Life from Model Lake : 7.241E+017 hours (3.017E+016 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 2.06e-007 0.94 1000 Water 10.1 360 1000 Soil 64 720 1000 Sediment 25.9 3.24e+003 0 Persistence Time: 1.03e+003 hr
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