- 1 of 1 defined stereocentres
1-[(3R)-1-Isobutyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
O=C2N(c1ccccc1C(=N/[C@H]2NC(=O)Nc3cccc(c3)c4nnnn4)\c5ccccc5)CC(C)C
InChI=1S/C27H26N8O2/c1-17(2)16-35-22-14-7-6-13-21(22)23(18-9-4-3-5-10-18)29-25(26(35)36)30-27(37)28-20-12-8-11-19(15-20)24-31-33-34-32-24/h3-15,17,25H,16H2,1-2H3,(H2,28,30,37)(H,31,32,33,34)/t25-/m0/s1
WOEBZQREQISGPC-VWLOTQADSA-N
CSID:8111122, http://www.chemspider.com/Chemical-Structure.8111122.html (accessed 15:23, Apr 18, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 781.51 (Adapted Stein & Brown method) Melting Pt (deg C): 344.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-019 (Modified Grain method) Subcooled liquid VP: 1.05E-015 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): 18.12 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.691E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -17.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8503 Biowin2 (Non-Linear Model) : 0.6169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0741 (months ) Biowin4 (Primary Survey Model) : 3.3445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5137 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0138 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): 1.4E-013 Pa (1.05E-015 mm Hg) Log Koa (Koawin est ): 19.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+007 Octanol/air (Koa) model: 2.57E+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 = 107.8687 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.190 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.696E+007 Log Koc: 7.431 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 = 0.771 (BCF = 5.904) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 1.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.853E+015 hours (2.855E+014 days) Half-Life from Model Lake : 7.476E+016 hours (3.115E+015 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.00357 2.38 1000 Water 25.4 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 0.0905 1.3e+004 0 Persistence Time: 1.77e+003 hr
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