- Double-bond stereo
N-({4-[({(Z)-[(4-Chlorophenyl)(cyclopropyl)methylene]amino}oxy)methyl]phenyl}carbamoyl)-2,6-difluorobenzamide
c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2)CO/N=C(\c3ccc(cc3)Cl)/C4CC4)F
InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23-
PCKNFPQPGUWFHO-SXBRIOAWSA-N
CSID:4588300, http://www.chemspider.com/Chemical-Structure.4588300.html (accessed 21:31, Mar 28, 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) = 6.50 Log Kow (Exper. database match) = 6.97 Exper. Ref: Tomlin,C (1994) Log Kow (Exper. database match) = 6.90 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.50 (Adapted Stein & Brown method) Melting Pt (deg C): 291.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-014 (Modified Grain method) MP (exp database): 143.6 deg C VP (exp database): 4.05E-10 mm Hg at 25 deg C Subcooled liquid VP: 6.03E-009 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): 0.001162 log Kow used: 6.90 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.001 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); <1 ug/L Water Sol (Exper. database match) = 0.001 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); < 1 ug/L Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3412e-005 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: TOMLIN,C (1997); <1 ug/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: TOMLIN,C (1997); < 1 ug/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.753E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.90 (exp database) Log Kaw used: -12.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2852 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1093 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6000 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8238 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): 8.04E-007 Pa (6.03E-009 mm Hg) Log Koa (Koawin est ): 18.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73 Octanol/air (Koa) model: 2.27E+006 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 = 57.7022 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.224 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.788E+006 Log Koc: 6.445 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 = 4.613 (BCF = 4.102e+004) log Kow used: 6.90 (expkow database) Volatilization from Water: Henry LC: 2.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.133E+010 hours (2.555E+009 days) Half-Life from Model Lake : 6.691E+011 hours (2.788E+010 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.000569 4.45 1000 Water 0.683 4.32e+003 1000 Soil 53.4 8.64e+003 1000 Sediment 45.9 3.89e+004 0 Persistence Time: 1.45e+004 hr
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