Try beta.chemspider
- 1 of 1 defined stereocentres
{4-[(2S)-2-[(4-Carboxy-3,3-dimethylbutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid
O=C(O)CC(C)(C)CC(=O)N[C@H](C(=O)NCCCCC)Cc1ccc(OC(C(=O)O)C(=O)O)cc1
InChI=1S/C24H34N2O9/c1-4-5-6-11-25-21(30)17(26-18(27)13-24(2,3)14-19(28)29)12-15-7-9-16(10-8-15)35-20(22(31)32)23(33)34/h7-10,17,20H,4-6,11-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)(H,33,34)/t17-/m0/s1
AQDPBKLQIJCBBZ-KRWDZBQOSA-N
CSID:9256685, http://www.chemspider.com/Chemical-Structure.9256685.html (accessed 20:15, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 786.81 (Adapted Stein & Brown method) Melting Pt (deg C): 346.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-019 (Modified Grain method) Subcooled liquid VP: 7.49E-016 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): 33.25 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 321.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.151E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -23.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2616 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0449 (weeks ) Biowin4 (Primary Survey Model) : 4.8260 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4740 Biowin6 (MITI Non-Linear Model): 0.1128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1313 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): 9.99E-014 Pa (7.49E-016 mm Hg) Log Koa (Koawin est ): 25.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+007 Octanol/air (Koa) model: 5.19E+012 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 = 67.3057 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.907 Hrs 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 : 1.113E+005 Log Koc: 5.047 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: 1.60 (estimated) Volatilization from Water: Henry LC: 4.61E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.824E+022 hours (1.177E+021 days) Half-Life from Model Lake : 3.081E+023 hours (1.284E+022 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.5e-009 3.81 1000 Water 27.8 360 1000 Soil 72.1 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 663 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight