Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,4S,5S)-3,5-Dibromo-4-hydroxy-2',3',5',7'-tetrahydro-6'H-spiro[cyclohex-2-ene-1,10'-pyrrolo[4,3,2-de][1,7]phenanthrolin]-6'-one
Br[C@H]1C[C@]/5(\C=C(\Br)[C@H]1O)C\4=C(\C(=O)c2ncc3c2\C/4=N/CC3)N\C=C\5
InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h2,4-5,7,10,16,22-24H,1,3,6H2/t10-,16+,18-/m0/s1
DZQOQPAJYGHLFD-HIIUDZQISA-N
CSID:8679748, http://www.chemspider.com/Chemical-Structure.8679748.html (accessed 12:28, Apr 25, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.35 (Adapted Stein & Brown method) Melting Pt (deg C): 245.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-015 (Modified Grain method) Subcooled liquid VP: 1.34E-012 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): 5.194 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.528E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -15.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6239 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1041 (months ) Biowin4 (Primary Survey Model) : 3.1759 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0630 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5393 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): 1.79E-010 Pa (1.34E-012 mm Hg) Log Koa (Koawin est ): 18.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+004 Octanol/air (Koa) model: 1.22E+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 = 349.4453 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.038 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.509250 E-17 cm3/molecule-sec Half-Life = 2.250 Days (at 7E11 mol/cm3) Half-Life = 54.009 Hrs 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 : 6030 Log Koc: 3.780 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 = 0.590 (BCF = 3.886) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 2.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.354E+014 hours (1.814E+013 days) Half-Life from Model Lake : 4.75E+015 hours (1.979E+014 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 1.67e-005 0.725 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.18 1.3e+004 0 Persistence Time: 2.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight