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4-(2-Methyl-2-propanyl)phenyl 4-carbamimidoylcyclohexanecarboxylate
[H]/N=C(/C1CCC(CC1)C(=O)Oc2ccc(cc2)C(C)(C)C)\N
InChI=1S/C18H26N2O2/c1-18(2,3)14-8-10-15(11-9-14)22-17(21)13-6-4-12(5-7-13)16(19)20/h8-13H,4-7H2,1-3H3,(H3,19,20)
BFKWXLTXQZUZHN-UHFFFAOYSA-N
CSID:4675853, http://www.chemspider.com/Chemical-Structure.4675853.html (accessed 03:57, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.74 (Adapted Stein & Brown method) Melting Pt (deg C): 151.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-007 (Modified Grain method) Subcooled liquid VP: 5.39E-006 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): 118 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.408E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -7.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5938 Biowin2 (Non-Linear Model) : 0.7447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4590 (weeks-months) Biowin4 (Primary Survey Model) : 3.4869 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3617 Biowin6 (MITI Non-Linear Model): 0.1059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3479 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): 0.000719 Pa (5.39E-006 mm Hg) Log Koa (Koawin est ): 9.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00417 Octanol/air (Koa) model: 0.00108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.131 Mackay model : 0.25 Octanol/air (Koa) model: 0.0793 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.8293 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.685 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.477E+004 Log Koc: 4.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.032E-002 L/mol-sec Kb Half-Life at pH 8: 99.881 days Kb Half-Life at pH 7: 2.735 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.106 (BCF = 12.77) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 1.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.145E+005 hours (3.394E+004 days) Half-Life from Model Lake : 8.886E+006 hours (3.702E+005 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.0122 7.37 1000 Water 17.9 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.55e+003 hr
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