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- Double-bond stereo
N-[2-({(2E)-2-[4-(Heptyloxy)benzylidene]hydrazino}carbonyl)phenyl]-2-methylbenzamide
O=C(c1ccccc1C)Nc2ccccc2C(=O)N\N=C\c3ccc(OCCCCCCC)cc3
InChI=1S/C29H33N3O3/c1-3-4-5-6-11-20-35-24-18-16-23(17-19-24)21-30-32-29(34)26-14-9-10-15-27(26)31-28(33)25-13-8-7-12-22(25)2/h7-10,12-19,21H,3-6,11,20H2,1-2H3,(H,31,33)(H,32,34)/b30-21+
GCUZKDNDZSUQHC-MWAVMZGNSA-N
CSID:7871123, http://www.chemspider.com/Chemical-Structure.7871123.html (accessed 06:12, Jun 13, 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) = 7.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.75 (Adapted Stein & Brown method) Melting Pt (deg C): 307.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.99E-017 (Modified Grain method) Subcooled liquid VP: 1.32E-013 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): 0.0002271 log Kow used: 7.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019004 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.456E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.82 (KowWin est) Log Kaw used: -11.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0282 Biowin2 (Non-Linear Model) : 0.9752 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2681 (weeks-months) Biowin4 (Primary Survey Model) : 3.6504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0582 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2790 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): 1.76E-011 Pa (1.32E-013 mm Hg) Log Koa (Koawin est ): 19.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+005 Octanol/air (Koa) model: 6.46E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.9963 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.67E+005 Log Koc: 5.885 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 = 3.684 (BCF = 4828) log Kow used: 7.82 (estimated) Volatilization from Water: Henry LC: 6.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.071E+010 hours (8.628E+008 days) Half-Life from Model Lake : 2.259E+011 hours (9.413E+009 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0468 3.89 1000 Water 1.88 900 1000 Soil 30.4 1.8e+003 1000 Sediment 67.7 8.1e+003 0 Persistence Time: 3.23e+003 hr
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