Try beta.chemspider
3-Benzyl-8-(1-cyclopenten-1-yl)-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole
c1ccc(cc1)CN2CCn3c4ccc(cc4c5c3C2CCC5)C6=CCCC6
InChI=1S/C26H28N2/c1-2-7-19(8-3-1)18-27-15-16-28-24-14-13-21(20-9-4-5-10-20)17-23(24)22-11-6-12-25(27)26(22)28/h1-3,7-9,13-14,17,25H,4-6,10-12,15-16,18H2
VWWJKZASFNVJTI-UHFFFAOYSA-N
CSID:2151160, http://www.chemspider.com/Chemical-Structure.2151160.html (accessed 04:55, May 6, 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.45 (Adapted Stein & Brown method) Melting Pt (deg C): 203.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 8.05E-008 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): 0.05316 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.395E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -7.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2897 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8972 (months ) Biowin4 (Primary Survey Model) : 2.7449 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3674 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8604 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): 1.07E-005 Pa (8.05E-008 mm Hg) Log Koa (Koawin est ): 14.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.28 Octanol/air (Koa) model: 75.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.3156 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.255 Min Ozone Reaction: OVERALL Ozone Rate Constant = 177.449997 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.300 Min Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.688E+006 Log Koc: 6.430 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 = 4.676 (BCF = 4.738e+004) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 7.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+006 hours (6.186E+004 days) Half-Life from Model Lake : 1.62E+007 hours (6.749E+005 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00131 0.132 1000 Water 1.57 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight