Try beta.chemspider
- Double-bond stereo
1-{(E)-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]amino}-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)/C=N/n2c3ccccc3n(c2=S)C
InChI=1S/C23H29N3OS/c1-22(2,3)16-12-15(13-17(20(16)27)23(4,5)6)14-24-26-19-11-9-8-10-18(19)25(7)21(26)28/h8-14,27H,1-7H3/b24-14+
NCVCITHDWUHWIA-ZVHZXABRSA-N
CSID:10862963, http://www.chemspider.com/Chemical-Structure.10862963.html (accessed 00:09, May 17, 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) = 7.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.40 (Adapted Stein & Brown method) Melting Pt (deg C): 227.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-012 (Modified Grain method) Subcooled liquid VP: 4.55E-010 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): 0.002405 log Kow used: 7.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8028e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.557E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.86 (KowWin est) Log Kaw used: -6.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5173 Biowin2 (Non-Linear Model) : 0.0791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9029 (months ) Biowin4 (Primary Survey Model) : 3.2153 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0962 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4160 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): 6.07E-008 Pa (4.55E-010 mm Hg) Log Koa (Koawin est ): 14.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.5 Octanol/air (Koa) model: 69.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4715 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.06E+005 Log Koc: 5.486 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 = 3.182 (BCF = 1520) log Kow used: 7.86 (estimated) Volatilization from Water: Henry LC: 6.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.863E+005 hours (7763 days) Half-Life from Model Lake : 2.033E+006 hours (8.47E+004 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 0.023 2.66 1000 Water 1.39 1.44e+003 1000 Soil 31.4 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight