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N-(2,4-Dimethoxyphenyl)-2-{[4-(2-methyl-2-propanyl)cyclohexyl]carbonyl}hydrazinecarboxamide
CC(C)(C)C1CCC(CC1)C(=O)NNC(=O)Nc2ccc(cc2OC)OC
InChI=1S/C20H31N3O4/c1-20(2,3)14-8-6-13(7-9-14)18(24)22-23-19(25)21-16-11-10-15(26-4)12-17(16)27-5/h10-14H,6-9H2,1-5H3,(H,22,24)(H2,21,23,25)
LXDZXHGOLZXOSM-UHFFFAOYSA-N
CSID:12593516, http://www.chemspider.com/Chemical-Structure.12593516.html (accessed 09:25, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.73 (Adapted Stein & Brown method) Melting Pt (deg C): 238.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-012 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.6089 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.168E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -14.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6477 Biowin2 (Non-Linear Model) : 0.6039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0366 (months ) Biowin4 (Primary Survey Model) : 3.3039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1953 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2274 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): 1.39E-007 Pa (1.04E-009 mm Hg) Log Koa (Koawin est ): 19.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.6 Octanol/air (Koa) model: 3.52E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.2593 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3988 Log Koc: 3.601 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 = 2.763 (BCF = 578.8) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 5.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11E+013 hours (8.794E+011 days) Half-Life from Model Lake : 2.302E+014 hours (9.593E+012 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 3.23e-007 1.13 1000 Water 7.68 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.58 1.3e+004 0 Persistence Time: 3.09e+003 hr
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