Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,3S)-1,3-Diallyl-5,8-dibromo-1,2,3,4-tetrahydroisoquinoline
C=CC[C@H]1Cc2c(ccc(c2[C@H](N1)CC=C)Br)Br
InChI=1S/C15H17Br2N/c1-3-5-10-9-11-12(16)7-8-13(17)15(11)14(18-10)6-4-2/h3-4,7-8,10,14,18H,1-2,5-6,9H2/t10-,14+/m0/s1
PWYXIEYQBHGUIV-IINYFYTJSA-N
CSID:1067940, http://www.chemspider.com/Chemical-Structure.1067940.html (accessed 23:29, Jun 15, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.58 (Adapted Stein & Brown method) Melting Pt (deg C): 143.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-006 (Modified Grain method) Subcooled liquid VP: 2.45E-005 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): 0.3173 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.416E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -4.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5587 Biowin2 (Non-Linear Model) : 0.0193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0566 (months ) Biowin4 (Primary Survey Model) : 2.9800 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0743 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3841 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): 0.00327 Pa (2.45E-005 mm Hg) Log Koa (Koawin est ): 10.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000918 Octanol/air (Koa) model: 0.0214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0321 Mackay model : 0.0684 Octanol/air (Koa) model: 0.631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.5858 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.757 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.641E+004 Log Koc: 4.984 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 = 3.962 (BCF = 9158) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 3.15E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3583 hours (149.3 days) Half-Life from Model Lake : 3.924E+004 hours (1635 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.0161 1.34 1000 Water 2.87 1.44e+003 1000 Soil 36.6 2.88e+003 1000 Sediment 60.5 1.3e+004 0 Persistence Time: 3.84e+003 hr
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