- Double-bond stereo
- 2 of 2 defined stereocentres
N,N'-Bis[(2R,3E)-3-(hydroxyimino)-2-butanyl]-2,2-dimethyl-1,3-propanediamine
C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C
InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1
BPNZYADGDZPRTK-UDUYQYQQSA-N
CSID:7830987, http://www.chemspider.com/Chemical-Structure.7830987.html (accessed 22:17, Dec 5, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.22 (Adapted Stein & Brown method) Melting Pt (deg C): 125.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-009 (Modified Grain method) Subcooled liquid VP: 6.67E-008 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): 212.1 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8069.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -14.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7416 Biowin2 (Non-Linear Model) : 0.4103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4340 (weeks-months) Biowin4 (Primary Survey Model) : 3.3879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0359 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0993 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): 8.89E-006 Pa (6.67E-008 mm Hg) Log Koa (Koawin est ): 16.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.337 Octanol/air (Koa) model: 4.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.7551 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.871E+004 Log Koc: 4.769 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 = 1.033 (BCF = 10.78) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 2.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.183E+012 hours (1.743E+011 days) Half-Life from Model Lake : 4.563E+013 hours (1.901E+012 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 3.01e-008 1.33 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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