2,2-Dimethyl-1,3-benzodioxol-4-yl methylcarbamate
CC1(Oc2cccc(c2O1)OC(=O)NC)C
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)
XEGGRYVFLWGFHI-UHFFFAOYSA-N
CSID:2224, http://www.chemspider.com/Chemical-Structure.2224.html (accessed 20:28, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.55 Log Kow (Exper. database match) = 1.70 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.15 (Adapted Stein & Brown method) Melting Pt (deg C): 98.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-005 (Modified Grain method) MP (exp database): 130 deg C VP (exp database): 3.45E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.000377 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1169 log Kow used: 1.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 260 mg/L (25 deg C) Exper. Ref: USDA PESTICIDE PROP DATABASE Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.736 mg/L Wat Sol (Exper. database match) = 260.00 Exper. Ref: USDA PESTICIDE PROP DATABASE ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-011 atm-m3/mole Group Method: Incomplete Exper Database: 3.90E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.945E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (exp database) Log Kaw used: -5.797 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8007 Biowin2 (Non-Linear Model) : 0.9740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3308 (weeks-months) Biowin4 (Primary Survey Model) : 3.7201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4885 Biowin6 (MITI Non-Linear Model): 0.4908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3329 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): 0.0503 Pa (0.000377 mm Hg) Log Koa (Koawin est ): 7.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.97E-005 Octanol/air (Koa) model: 7.71E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00215 Mackay model : 0.00475 Octanol/air (Koa) model: 0.000616 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8560 E-12 cm3/molecule-sec Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.380 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.12 Log Koc: 1.207 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.467E+000 L/mol-sec Kb Half-Life at pH 8: 1.240 days Kb Half-Life at pH 7: 12.405 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.609 (BCF = 4.064) log Kow used: 1.70 (expkow database) Volatilization from Water: Henry LC: 3.9E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.243E+004 hours (934.6 days) Half-Life from Model Lake : 2.448E+005 hours (1.02E+004 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.257 10.8 1000 Water 32.2 900 1000 Soil 67.4 1.8e+003 1000 Sediment 0.0929 8.1e+003 0 Persistence Time: 980 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight