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- Double-bond stereo
N'-{(E)-[4-(Octyloxy)phenyl]methylene}tricyclo[4.3.1.1~3,8~]undecane-1-carbohydrazide
CCCCCCCCOc1ccc(cc1)/C=N/NC(=O)C23CC4CCC(C2)CC(C4)C3
InChI=1S/C27H40N2O2/c1-2-3-4-5-6-7-14-31-25-12-10-21(11-13-25)20-28-29-26(30)27-17-22-8-9-23(18-27)16-24(15-22)19-27/h10-13,20,22-24H,2-9,14-19H2,1H3,(H,29,30)/b28-20+
CPDQDDCESQLXLP-VFCFBJKWSA-N
CSID:4766948, http://www.chemspider.com/Chemical-Structure.4766948.html (accessed 05:17, May 3, 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) = 7.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.82 (Adapted Stein & Brown method) Melting Pt (deg C): 237.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.0003443 log Kow used: 7.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00028657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.509E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.96 (KowWin est) Log Kaw used: -7.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6018 Biowin2 (Non-Linear Model) : 0.3425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2889 (weeks-months) Biowin4 (Primary Survey Model) : 3.4278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2566 Biowin6 (MITI Non-Linear Model): 0.0486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6059 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 15.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 362 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 = 81.2380 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.580 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 : 1.71E+007 Log Koc: 7.233 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 = 1.998 (BCF = 99.56) log Kow used: 7.96 (estimated) Volatilization from Water: Henry LC: 1.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.99E+005 hours (3.329E+004 days) Half-Life from Model Lake : 8.716E+006 hours (3.632E+005 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0399 3.16 1000 Water 1.88 900 1000 Soil 29.9 1.8e+003 1000 Sediment 68.2 8.1e+003 0 Persistence Time: 3.21e+003 hr
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