- Double-bond stereo
- 10 of 10 defined stereocentres
(1S,5S)-1,5-Anhydro-1-(carboxymethyl)-2,3-dideoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl}-3-methylcyclopropyl]vinyl}-3-(me thylamino)-L-threo-pentitol
CC[C@@H]1C(=CC[C@@H](O1)/C(=C/[C@H](C)/C=C/[C@H]2[C@H]([C@@H]2/C=C/[C@H]3[C@@H]([C@H](C[C@H](O3)CC(=O)O)NC)O)C)/C)C
InChI=1S/C29H45NO5/c1-7-25-18(3)9-12-26(35-25)19(4)14-17(2)8-10-22-20(5)23(22)11-13-27-29(33)24(30-6)15-21(34-27)16-28(31)32/h8-11,13-14,17,20-27,29-30,33H,7,12,15-16H2,1-6H3,(H,31,32)/b10-8+,13-11+,19-14+/t17-,20-,21+,22+,23+,24+,25-,26-,27+,29-/m1/s1
YELQROVKNIJYSH-AVZPPWFKSA-N
CSID:10150313, http://www.chemspider.com/Chemical-Structure.10150313.html (accessed 05:24, Dec 6, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.42 (Adapted Stein & Brown method) Melting Pt (deg C): 331.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-019 (Modified Grain method) Subcooled liquid VP: 8.43E-016 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): 0.02678 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.757E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -15.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2059 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6531 (weeks-months) Biowin4 (Primary Survey Model) : 3.6829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1210 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0990 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): 1.12E-013 Pa (8.43E-016 mm Hg) Log Koa (Koawin est ): 18.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+007 Octanol/air (Koa) model: 8.49E+005 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 = 458.1265 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 473.3265 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 16.810 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 16.270 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 112.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 126.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.734 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 2644 Log Koc: 3.422 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: 2.85 (estimated) Volatilization from Water: Henry LC: 5.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.581E+014 hours (1.075E+013 days) Half-Life from Model Lake : 2.815E+015 hours (1.173E+014 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.00755 0.171 1000 Water 19.8 900 1000 Soil 79.9 1.8e+003 1000 Sediment 0.325 8.1e+003 0 Persistence Time: 1.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight