- 5 of 5 defined stereocentres
N-[(17beta)-3-Methoxyestra-2,5(10)-dien-17-yl]-N,N',N'-trimethyl-1,3-propanediamine
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(C)CCCN(C)C)CCC4=C3CC=C(C4)OC
InChI=1S/C25H42N2O/c1-25-14-13-21-20-10-8-19(28-5)17-18(20)7-9-22(21)23(25)11-12-24(25)27(4)16-6-15-26(2)3/h8,21-24H,6-7,9-17H2,1-5H3/t21-,22-,23+,24+,25+/m1/s1
FPNKVECDQYFDBG-VAFBSOEGSA-N
CSID:18633928, http://www.chemspider.com/Chemical-Structure.18633928.html (accessed 07:54, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.83 (Adapted Stein & Brown method) Melting Pt (deg C): 170.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-008 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 1.068 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.215E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -6.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3783 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6144 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5507 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1746 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1008 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): 0.000195 Pa (1.46E-006 mm Hg) Log Koa (Koawin est ): 11.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0154 Octanol/air (Koa) model: 0.0861 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.358 Mackay model : 0.552 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 417.9319 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.427 Min Ozone Reaction: OVERALL Ozone Rate Constant = 156.968750 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.513 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.148E+005 Log Koc: 5.060 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 = 3.401 (BCF = 2516) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.727E+004 hours (3219 days) Half-Life from Model Lake : 8.431E+005 hours (3.513E+004 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.000972 0.136 1000 Water 3.32 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 32.6 3.89e+004 0 Persistence Time: 6.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight