Try beta.chemspider
- 2 of 2 defined stereocentres
(6R,9R)-6-(2,5-dimethoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[c][1,5]benzodiazepin-7-one
COc1ccc(c(c1)[C@@H]2C3=C(C[C@H](CC3=O)c4ccccc4)Nc5ccccc5N2)OC
InChI=1S/C27H26N2O3/c1-31-19-12-13-25(32-2)20(16-19)27-26-23(28-21-10-6-7-11-22(21)29-27)14-18(15-24(26)30)17-8-4-3-5-9-17/h3-13,16,18,27-29H,14-15H2,1-2H3/t18-,27-/m1/s1
GCVGKBWXCHEOJV-DNOBIOAJSA-N
CSID:892361, http://www.chemspider.com/Chemical-Structure.892361.html (accessed 07:25, Jun 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.37 (Adapted Stein & Brown method) Melting Pt (deg C): 251.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-013 (Modified Grain method) Subcooled liquid VP: 2E-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): 0.1835 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006009 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 : 2.62E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.095E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -14.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5304 Biowin2 (Non-Linear Model) : 0.3912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7952 (months ) Biowin4 (Primary Survey Model) : 3.0840 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2446 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1298 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): 2.67E-008 Pa (2E-010 mm Hg) Log Koa (Koawin est ): 19.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 112 Octanol/air (Koa) model: 1.29E+007 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 = 209.0620 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 2.499E+005 Log Koc: 5.398 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 = 2.958 (BCF = 908.4) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 2.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.615E+013 hours (1.923E+012 days) Half-Life from Model Lake : 5.035E+014 hours (2.098E+013 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 8.29e-007 0.923 1000 Water 7.02 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
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