Try beta.chemspider
- Double-bond stereo
N'-[(E)-(6-Chloro-1,3-benzodioxol-5-yl)methylene]-2-(2-methyl-1,3-dioxolan-2-yl)acetohydrazide
O=C(N/N=C/c2cc1OCOc1cc2Cl)CC3(OCCO3)C
InChI=1S/C14H15ClN2O5/c1-14(21-2-3-22-14)6-13(18)17-16-7-9-4-11-12(5-10(9)15)20-8-19-11/h4-5,7H,2-3,6,8H2,1H3,(H,17,18)/b16-7+
MOMYUIGHEHBZEC-FRKPEAEDSA-N
CSID:7921210, http://www.chemspider.com/Chemical-Structure.7921210.html (accessed 20:08, Jul 6, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.57 (Adapted Stein & Brown method) Melting Pt (deg C): 193.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-009 (Modified Grain method) Subcooled liquid VP: 3.01E-007 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): 2604 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9508.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.529E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -13.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6850 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9720 (months ) Biowin4 (Primary Survey Model) : 3.1040 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1262 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0656 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): 4.01E-005 Pa (3.01E-007 mm Hg) Log Koa (Koawin est ): 14.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0748 Octanol/air (Koa) model: 27.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.73 Mackay model : 0.857 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5255 E-12 cm3/molecule-sec Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.60 (estimated) Volatilization from Water: Henry LC: 8.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+012 hours (5.053E+010 days) Half-Life from Model Lake : 1.323E+013 hours (5.513E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.69e-008 11.9 1000 Water 46.8 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight