Try beta.chemspider
- 3 of 7 defined stereocentres
{[2-({[(3-Hydroxy-2-{[(3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]amino}propanoyl)amino]acetyl}amino)-3-methylpentanoyl]amino}acetic acid
CCC(C)C(C(=O)NCC(=O)O)NC(=O)CNC(=O)C(CO)NC1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI=1S/C18H32N4O10/c1-3-8(2)13(17(31)20-5-12(26)27)22-11(25)4-19-16(30)9(6-23)21-18-15(29)14(28)10(24)7-32-18/h8-10,13-15,18,21,23-24,28-29H,3-7H2,1-2H3,(H,19,30)(H,20,31)(H,22,25)(H,26,27)/t8?,9?,10-,13?,14+,15-,18?/m1/s1
BVFJMCMQNCALOW-XCLBCCFGSA-N
CSID:19982163, http://www.chemspider.com/Chemical-Structure.19982163.html (accessed 04:06, Apr 27, 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) = -3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 877.38 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-028 (Modified Grain method) Subcooled liquid VP: 1.56E-024 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): 3.109e+004 log Kow used: -3.19 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.956E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.19 (KowWin est) Log Kaw used: -28.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6710 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0304 (weeks ) Biowin4 (Primary Survey Model) : 4.7308 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6867 Biowin6 (MITI Non-Linear Model): 0.0920 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7446 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.08E-022 Pa (1.56E-024 mm Hg) Log Koa (Koawin est ): 25.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+016 Octanol/air (Koa) model: 1.5E+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 = 307.0388 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.082 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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: -3.19 (estimated) Volatilization from Water: Henry LC: 2.58E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.891E+027 hours (2.038E+026 days) Half-Life from Model Lake : 5.335E+028 hours (2.223E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.11e-005 0.836 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight