Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,3S)-3-{[(2S)-1-[(4-Aminobutyl)(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxo-2-propanyl]carbamoyl}-2-oxiranecarboxylic acid
O=C(N[C@H](C(=O)N(CCCCN)CCCN)Cc1ccc(O)cc1)[C@H]2O[C@@H]2C(=O)O
InChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1
GRBXFTOUISIXRP-ULQDDVLXSA-N
CSID:8797498, http://www.chemspider.com/Chemical-Structure.8797498.html (accessed 03:15, Jul 1, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.01 (Adapted Stein & Brown method) Melting Pt (deg C): 337.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-018 (Modified Grain method) Subcooled liquid VP: 4.57E-015 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): 978 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Epoxides-acid Phenols-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.389E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -26.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1702 Biowin2 (Non-Linear Model) : 0.9648 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5435 (weeks-months) Biowin4 (Primary Survey Model) : 4.0826 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3192 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3434 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): 6.09E-013 Pa (4.57E-015 mm Hg) Log Koa (Koawin est ): 25.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+006 Octanol/air (Koa) model: 1.3E+013 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 = 150.6815 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1008 Log Koc: 3.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.702E-009 L/mol-sec Ka Half-Life at pH 7: 1.290E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.44 (estimated) Volatilization from Water: Henry LC: 1.68E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.163E+024 hours (2.985E+023 days) Half-Life from Model Lake : 7.815E+025 hours (3.256E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.33e-012 1.7 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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