N-[4-(5H-Pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-2-biphenylcarboxamide
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI=1S/C32H25N3O2/c36-31(29-14-6-5-13-28(29)23-9-2-1-3-10-23)33-26-18-16-24(17-19-26)32(37)35-22-27-12-8-20-34(27)21-25-11-4-7-15-30(25)35/h1-20H,21-22H2,(H,33,36)
CEOHTHFVBVOUHF-UHFFFAOYSA-N
CSID:8110629, http://www.chemspider.com/Chemical-Structure.8110629.html (accessed 14:12, Apr 19, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.53 (Adapted Stein & Brown method) Melting Pt (deg C): 320.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-017 (Modified Grain method) Subcooled liquid VP: 2.52E-014 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): 0.0004525 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1086e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.673E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -13.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0657 Biowin2 (Non-Linear Model) : 0.9652 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0441 (months ) Biowin4 (Primary Survey Model) : 3.5658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4203 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0048 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): 3.36E-012 Pa (2.52E-014 mm Hg) Log Koa (Koawin est ): 19.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+005 Octanol/air (Koa) model: 9.84E+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 = 204.7634 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 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 : 9.623E+006 Log Koc: 6.983 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 = 3.984 (BCF = 9628) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 7.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.754E+012 hours (7.309E+010 days) Half-Life from Model Lake : 1.914E+013 hours (7.973E+011 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.0132 1.25 1000 Water 2.71 1.44e+003 1000 Soil 37.7 2.88e+003 1000 Sediment 59.5 1.3e+004 0 Persistence Time: 4.02e+003 hr
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