- 1 of 1 defined stereocentres
(3S)-3-Amino-1-(cyclopropylamino)-2,2-heptanediol
CCCC[C@@H](C(CNC1CC1)(O)O)N
InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
AYBDGNNJGBFOBQ-VIFPVBQESA-N
CSID:395092, http://www.chemspider.com/Chemical-Structure.395092.html (accessed 04:10, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.09 (Adapted Stein & Brown method) Melting Pt (deg C): 103.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-006 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 1.533e+004 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.313E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -12.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8834 Biowin2 (Non-Linear Model) : 0.9225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8872 (weeks ) Biowin4 (Primary Survey Model) : 3.7581 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4438 Biowin6 (MITI Non-Linear Model): 0.1819 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1967 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): 0.00239 Pa (1.79E-005 mm Hg) Log Koa (Koawin est ): 14.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00126 Octanol/air (Koa) model: 30.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0434 Mackay model : 0.0914 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.3605 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.609 (BCF = 4.064) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 9.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.559E+010 hours (3.566E+009 days) Half-Life from Model Lake : 9.337E+011 hours (3.89E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 2.06e-007 1.24 1000 Water 26.5 360 1000 Soil 73.4 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 675 hr
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