Try beta.chemspider
- 4 of 4 defined stereocentres
1,6-Bis[(2-chloroethyl)amino]-1,6-dideoxy-D-mannitol
C(CCl)NC[C@H]([C@H]([C@@H]([C@@H](CNCCCl)O)O)O)O
InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1
MQXVYODZCMMZEM-ZYUZMQFOSA-N
CSID:2298447, http://www.chemspider.com/Chemical-Structure.2298447.html (accessed 21:02, Apr 26, 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) = -1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.76 (Adapted Stein & Brown method) Melting Pt (deg C): 177.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-011 (Modified Grain method) Subcooled liquid VP: 5.8E-010 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): 1e+006 log Kow used: -1.79 (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 : 6.06E-018 atm-m3/mole Group Method: 3.88E-031 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.144E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.79 (KowWin est) Log Kaw used: -15.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3220 Biowin2 (Non-Linear Model) : 0.8403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8671 (weeks ) Biowin4 (Primary Survey Model) : 3.8105 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6113 Biowin6 (MITI Non-Linear Model): 0.1259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1849 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.73E-008 Pa (5.8E-010 mm Hg) Log Koa (Koawin est ): 13.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.8 Octanol/air (Koa) model: 16.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.1456 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.830 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.56 Log Koc: 1.629 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 = 0.500 (BCF = 3.162) log Kow used: -1.79 (estimated) Volatilization from Water: Henry LC: 6.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.688E+014 hours (7.033E+012 days) Half-Life from Model Lake : 1.841E+015 hours (7.672E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.63e-007 3.66 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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