Try beta.chemspider
- Charge
3-{1-Chloro-2-[(ethoxycarbonyl)amino]ethyl}-2,4-cyclopentadienide
ClC(CNC(=O)OCC)c1c[c-]cc1
InChI=1S/C10H13ClNO2/c1-2-14-10(13)12-7-9(11)8-5-3-4-6-8/h3-6,9H,2,7H2,1H3,(H,12,13)/q-1
HPRZADWJKIBQOD-UHFFFAOYSA-N
CSID:10562597, http://www.chemspider.com/Chemical-Structure.10562597.html (accessed 07:48, May 14, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.59 (Adapted Stein & Brown method) Melting Pt (deg C): 60.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00206 (Modified Grain method) Subcooled liquid VP: 0.00441 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): 83.71 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 434.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.984E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -5.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.615 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6130 Biowin2 (Non-Linear Model) : 0.2896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5027 (weeks-months) Biowin4 (Primary Survey Model) : 3.6296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1150 Biowin6 (MITI Non-Linear Model): 0.0562 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2874 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): 0.588 Pa (0.00441 mm Hg) Log Koa (Koawin est ): 8.615 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1E-006 Octanol/air (Koa) model: 0.000101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000184 Mackay model : 0.000408 Octanol/air (Koa) model: 0.00803 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.0768 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.838 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000296 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1138 Log Koc: 3.056 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.983E-005 L/mol-sec Kb Half-Life at pH 8: 736.194 years Kb Half-Life at pH 7: 7361.936 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.678 (BCF = 47.59) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 7.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.178E+004 hours (490.8 days) Half-Life from Model Lake : 1.286E+005 hours (5360 days) Removal In Wastewater Treatment: Total removal: 6.54 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0109 0.236 1000 Water 19.2 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.535 8.1e+003 0 Persistence Time: 1.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight