Try beta.chemspider
- Double-bond stereo
2-methoxy-4-[(E)-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylhydrazono)methyl]phenol
COc1cc(ccc1O)/C=N/Nc2c3c4c(sc3ncn2)CCCC4
InChI=1S/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-10,23H,2-5H2,1H3,(H,19,20,22)/b21-9+
VFNUTEMVQGLDAG-ZVBGSRNCSA-N
CSID:10840884, http://www.chemspider.com/Chemical-Structure.10840884.html (accessed 15:55, May 21, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.75 (Adapted Stein & Brown method) Melting Pt (deg C): 211.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-011 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 1.752 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -14.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8807 Biowin2 (Non-Linear Model) : 0.8449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3371 (weeks-months) Biowin4 (Primary Survey Model) : 3.3832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0588 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1848 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): 5.48E-007 Pa (4.11E-009 mm Hg) Log Koa (Koawin est ): 17.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47 Octanol/air (Koa) model: 8.09E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.4085 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.957 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.783E+004 Log Koc: 4.680 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 = 1.469 (BCF = 29.44) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 4.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.253E+013 hours (9.386E+011 days) Half-Life from Model Lake : 2.457E+014 hours (1.024E+013 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.16e-007 5.91 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight