Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-{[(3S)-6-Chloro-3,4-dihydro-2H-chromen-3-yl]carbonyl}-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-ium
Clc5ccc4OC[C@@H](C(=O)N3CC[NH+](Cc2ccc1OCCc1c2)CC3)Cc4c5
InChI=1S/C23H25ClN2O3/c24-20-2-4-22-18(13-20)12-19(15-29-22)23(27)26-8-6-25(7-9-26)14-16-1-3-21-17(11-16)5-10-28-21/h1-4,11,13,19H,5-10,12,14-15H2/p+1/t19-/m0/s1
NJUFTZBWEQCQHH-IBGZPJMESA-O
CSID:7259514, http://www.chemspider.com/Chemical-Structure.7259514.html (accessed 19:18, Jul 5, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.86 (Adapted Stein & Brown method) Melting Pt (deg C): 224.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-011 (Modified Grain method) Subcooled liquid VP: 6.05E-009 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): 3.757 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81.225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.349E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -13.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.525 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2837 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6628 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0677 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1943 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3372 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): 8.07E-007 Pa (6.05E-009 mm Hg) Log Koa (Koawin est ): 16.525 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.72 Octanol/air (Koa) model: 8.22E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.2415 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.825 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.803330 E-17 cm3/molecule-sec Half-Life = 0.197 Days (at 7E11 mol/cm3) Half-Life = 4.739 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.909E+004 Log Koc: 4.592 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 = 1.852 (BCF = 71.2) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.985E+011 hours (3.327E+010 days) Half-Life from Model Lake : 8.711E+012 hours (3.629E+011 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 6.11e-007 0.68 1000 Water 5.35 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.343 3.89e+004 0 Persistence Time: 7.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight