Try beta.chemspider
- 1 of 1 defined stereocentres
(1R)-1-[1-(4-Chlorophenyl)cyclobutyl]-N,N,3-trimethyl-1-butanamine
CC(C)C[C@H](C1(CCC1)c2ccc(cc2)Cl)N(C)C
InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/t16-/m1/s1
UNAANXDKBXWMLN-MRXNPFEDSA-N
CSID:580915, http://www.chemspider.com/Chemical-Structure.580915.html (accessed 11:25, May 4, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.90 (Adapted Stein & Brown method) Melting Pt (deg C): 90.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000114 (Modified Grain method) Subcooled liquid VP: 0.000488 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): 2.104 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.995E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -3.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0427 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9072 (months ) Biowin4 (Primary Survey Model) : 2.8372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0897 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3410 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): 0.0651 Pa (0.000488 mm Hg) Log Koa (Koawin est ): 9.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E-005 Octanol/air (Koa) model: 0.000347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00367 Octanol/air (Koa) model: 0.027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.7916 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.028E+005 Log Koc: 5.012 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 = 3.709 (BCF = 5123) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 9.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 107.1 hours (4.464 days) Half-Life from Model Lake : 1309 hours (54.54 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.80 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0365 2.5 1000 Water 4.1 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 53.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight