Try beta.chemspider
- 1 of 1 defined stereocentres
1-Trityl-L-proline
C1C[C@H](N(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
InChI=1S/C24H23NO2/c26-23(27)22-17-10-18-25(22)24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,22H,10,17-18H2,(H,26,27)/t22-/m0/s1
BDFHBICZVAVNCD-QFIPXVFZSA-N
CSID:5646719, http://www.chemspider.com/Chemical-Structure.5646719.html (accessed 09:59, Apr 26, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.99 (Adapted Stein & Brown method) Melting Pt (deg C): 318.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-013 (Modified Grain method) Subcooled liquid VP: 2.76E-010 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): 0.2709 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022057 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 : 2.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.379E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -10.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6451 Biowin2 (Non-Linear Model) : 0.5068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3730 (weeks-months) Biowin4 (Primary Survey Model) : 3.2908 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0076 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4837 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): 3.68E-008 Pa (2.76E-010 mm Hg) Log Koa (Koawin est ): 12.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 81.5 Octanol/air (Koa) model: 1.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7057 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.300 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 : 3.472E+005 Log Koc: 5.541 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: 2.63 (estimated) Volatilization from Water: Henry LC: 2.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.986E+008 hours (2.078E+007 days) Half-Life from Model Lake : 5.44E+009 hours (2.266E+008 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.0612 2.6 1000 Water 18.3 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.192 8.1e+003 0 Persistence Time: 1.24e+003 hr
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