3',4'-Dihydro-2'H-spiro[cyclohexane-1,1'-isoquinoline]
c1ccc2c(c1)CCNC23CCCCC3
InChI=1S/C14H19N/c1-4-9-14(10-5-1)13-7-3-2-6-12(13)8-11-15-14/h2-3,6-7,15H,1,4-5,8-11H2
PCXIJESZHOKFAB-UHFFFAOYSA-N
CSID:128802, http://www.chemspider.com/Chemical-Structure.128802.html (accessed 02:10, Nov 29, 2023)
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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.76 (Adapted Stein & Brown method) Melting Pt (deg C): 93.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000238 (Modified Grain method) Subcooled liquid VP: 0.0011 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): 424.7 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 235.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.484E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -4.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6763 Biowin2 (Non-Linear Model) : 0.5284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4918 (weeks-months) Biowin4 (Primary Survey Model) : 3.3786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3097 Biowin6 (MITI Non-Linear Model): 0.1984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5444 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): 0.147 Pa (0.0011 mm Hg) Log Koa (Koawin est ): 7.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-005 Octanol/air (Koa) model: 1.71E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000738 Mackay model : 0.00163 Octanol/air (Koa) model: 0.00137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.7105 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.463 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.059E+004 Log Koc: 4.314 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 = 2.018 (BCF = 104.2) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.19E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 699.5 hours (29.15 days) Half-Life from Model Lake : 7750 hours (322.9 days) Removal In Wastewater Treatment: Total removal: 13.79 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.127 2.93 1000 Water 18 900 1000 Soil 80.5 1.8e+003 1000 Sediment 1.4 8.1e+003 0 Persistence Time: 1.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight