Try beta.chemspider
N-Allyl-3,3-dimethyl-11-(3-nitrophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carbothioamide
CC1(CC2=C(C(N(c3ccccc3N2)C(=S)NCC=C)c4cccc(c4)[N+](=O)[O-])C(=O)C1)C
InChI=1S/C25H26N4O3S/c1-4-12-26-24(33)28-20-11-6-5-10-18(20)27-19-14-25(2,3)15-21(30)22(19)23(28)16-8-7-9-17(13-16)29(31)32/h4-11,13,23,27H,1,12,14-15H2,2-3H3,(H,26,33)
AURBOXKUZGSXTD-UHFFFAOYSA-N
CSID:2157971, http://www.chemspider.com/Chemical-Structure.2157971.html (accessed 14:45, May 24, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.44 (Adapted Stein & Brown method) Melting Pt (deg C): 266.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-014 (Modified Grain method) Subcooled liquid VP: 3.09E-011 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): 0.2137 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.997E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -13.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0216 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5836 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5331 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2739 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): 4.12E-009 Pa (3.09E-011 mm Hg) Log Koa (Koawin est ): 18.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 728 Octanol/air (Koa) model: 1.02E+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 = 377.7732 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.386 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs 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 : 7.075E+004 Log Koc: 4.850 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 = 3.251 (BCF = 1782) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 7.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.586E+012 hours (6.608E+010 days) Half-Life from Model Lake : 1.73E+013 hours (7.209E+011 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 5.77e-005 0.56 1000 Water 2.69 4.32e+003 1000 Soil 79.9 8.64e+003 1000 Sediment 17.4 3.89e+004 0 Persistence Time: 9.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight