Try beta.chemspider
- 4 of 4 defined stereocentres
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-dipentyl-1,3-diazepan-2-one
CCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCC)Cc2ccccc2)O)O)Cc3ccccc3
InChI=1S/C29H42N2O3/c1-3-5-13-19-30-25(21-23-15-9-7-10-16-23)27(32)28(33)26(22-24-17-11-8-12-18-24)31(29(30)34)20-14-6-4-2/h7-12,15-18,25-28,32-33H,3-6,13-14,19-22H2,1-2H3/t25-,26-,27+,28+/m1/s1
MQXUJTOWJYVUBG-VIJSPRBVSA-N
CSID:407514, http://www.chemspider.com/Chemical-Structure.407514.html (accessed 19:33, May 9, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.86 (Adapted Stein & Brown method) Melting Pt (deg C): 265.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-017 (Modified Grain method) Subcooled liquid VP: 1.35E-014 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): 0.006188 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.106E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -13.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4252 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9788 (weeks ) Biowin4 (Primary Survey Model) : 3.8442 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0628 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0888 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): 1.8E-012 Pa (1.35E-014 mm Hg) Log Koa (Koawin est ): 19.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+006 Octanol/air (Koa) model: 9.31E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.5849 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.377E+004 Log Koc: 4.972 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 = 2.557 (BCF = 360.7) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 9.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.296E+012 hours (5.4E+010 days) Half-Life from Model Lake : 1.414E+013 hours (5.89E+011 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.115 3.35 1000 Water 6.17 360 1000 Soil 37.3 720 1000 Sediment 56.4 3.24e+003 0 Persistence Time: 1.09e+003 hr
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