Try beta.chemspider
- 2 of 2 defined stereocentres
5-Methyl-1,3-di[(3S)-3-octanyl]hexahydro-5-pyrimidinamine
N1(CC(N)(CN([C@@H](CC)CCCCC)C1)C)[C@H](CCCCC)CC
InChI=1S/C21H45N3/c1-6-10-12-14-19(8-3)23-16-21(5,22)17-24(18-23)20(9-4)15-13-11-7-2/h19-20H,6-18,22H2,1-5H3/t19-,20-/m0/s1
CNMSYLKHYLHVEK-PMACEKPBSA-N
CSID:5511497, http://www.chemspider.com/Chemical-Structure.5511497.html (accessed 15:19, Jun 14, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.97 (Adapted Stein & Brown method) Melting Pt (deg C): 147.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-007 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 2.344 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.687E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -6.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3621 Biowin2 (Non-Linear Model) : 0.0397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3481 (weeks-months) Biowin4 (Primary Survey Model) : 3.2097 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0871 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9357 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): 0.00205 Pa (1.54E-005 mm Hg) Log Koa (Koawin est ): 11.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00146 Octanol/air (Koa) model: 0.0452 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0501 Mackay model : 0.105 Octanol/air (Koa) model: 0.783 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.6512 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.794 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.109E+005 Log Koc: 5.852 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 = 2.351 (BCF = 224.3) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.459E+004 hours (1858 days) Half-Life from Model Lake : 4.866E+005 hours (2.027E+004 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.0198 0.793 1000 Water 9.01 900 1000 Soil 55.2 1.8e+003 1000 Sediment 35.7 8.1e+003 0 Persistence Time: 1.71e+003 hr
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