1,1'-(1,2-Ethanediyl)bis(3-cyclohexyl-1-nitrosourea)
C1CCC(CC1)NC(=O)N(CCN(C(=O)NC2CCCCC2)N=O)N=O
InChI=1S/C16H28N6O4/c23-15(17-13-7-3-1-4-8-13)21(19-25)11-12-22(20-26)16(24)18-14-9-5-2-6-10-14/h13-14H,1-12H2,(H,17,23)(H,18,24)
RVKJRHLXLFLTJL-UHFFFAOYSA-N
CSID:131519, http://www.chemspider.com/Chemical-Structure.131519.html (accessed 05:22, Apr 20, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.42 (Adapted Stein & Brown method) Melting Pt (deg C): 222.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.48E-011 (Modified Grain method) Subcooled liquid VP: 8.32E-009 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): 0.4656 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 283.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.747E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -19.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5721 Biowin2 (Non-Linear Model) : 0.0977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3850 (weeks-months) Biowin4 (Primary Survey Model) : 3.3162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0630 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2332 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): 1.11E-006 Pa (8.32E-009 mm Hg) Log Koa (Koawin est ): 23.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7 Octanol/air (Koa) model: 1.69E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.6180 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4023 Log Koc: 3.605 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 = 2.917 (BCF = 826.9) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.78E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.314E+017 hours (2.631E+016 days) Half-Life from Model Lake : 6.888E+018 hours (2.87E+017 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 1.85e-012 5.17 1000 Water 9.4 900 1000 Soil 79.5 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 2.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight