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Dibutyl [1-(isobutylamino)cyclohexyl]phosphonate
O=P(OCCCC)(OCCCC)C1(NCC(C)C)CCCCC1
InChI=1S/C18H38NO3P/c1-5-7-14-21-23(20,22-15-8-6-2)18(19-16-17(3)4)12-10-9-11-13-18/h17,19H,5-16H2,1-4H3
GKERRCIQEMCPGC-UHFFFAOYSA-N
CSID:9112185, http://www.chemspider.com/Chemical-Structure.9112185.html (accessed 05:47, Jun 1, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.36 (Adapted Stein & Brown method) Melting Pt (deg C): 86.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-006 (Modified Grain method) Subcooled liquid VP: 8.62E-006 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): 0.899 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 143.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.134E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -6.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7689 Biowin2 (Non-Linear Model) : 0.7592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8403 (weeks ) Biowin4 (Primary Survey Model) : 3.7744 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1748 Biowin6 (MITI Non-Linear Model): 0.0383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8586 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): 0.00115 Pa (8.62E-006 mm Hg) Log Koa (Koawin est ): 12.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00261 Octanol/air (Koa) model: 0.448 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0862 Mackay model : 0.173 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.0299 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.91E+004 Log Koc: 4.772 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 = 3.683 (BCF = 4823) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 6.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.661E+005 hours (6922 days) Half-Life from Model Lake : 1.812E+006 hours (7.551E+004 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.0472 1.89 1000 Water 9 360 1000 Soil 50.6 720 1000 Sediment 40.3 3.24e+003 0 Persistence Time: 977 hr
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