Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
N,beta,beta-Trimethyl-D-phenylalanyl-N-[(3S,4E)-5-carboxy-2-methyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)(C)C1=CC=CC=C1)NC
InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21+,22-/m1/s1
CNTMOLDWXSVYKD-SMYVEXNCSA-N
CSID:9298706, http://www.chemspider.com/Chemical-Structure.9298706.html (accessed 06:18, Jun 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.44 (Adapted Stein & Brown method) Melting Pt (deg C): 329.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-016 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 0.09215 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 512.66 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 : 3.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.431E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -14.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9291 Biowin2 (Non-Linear Model) : 0.8546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0308 (months ) Biowin4 (Primary Survey Model) : 3.7021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2454 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3957 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): 3.03E-010 Pa (2.27E-012 mm Hg) Log Koa (Koawin est ): 19.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91E+003 Octanol/air (Koa) model: 9.95E+006 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 = 158.0110 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.812 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 : 7.884E+004 Log Koc: 4.897 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: 4.75 (estimated) Volatilization from Water: Henry LC: 3.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.759E+013 hours (1.566E+012 days) Half-Life from Model Lake : 4.1E+014 hours (1.709E+013 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000153 1.13 1000 Water 7.04 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.24e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight