Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2S,10R,18S)-6-(4-Chlorophenyl)-19-(cyclopropylmethyl)-11-oxa-8,19-diazahexacyclo[10.9.1.0~1,10~.0~2,18~.0~4,9~.0~16,22~]docosa-4,6,8,12(22),13,15-hexaene-2,13-diol
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C=C(C=N6)C8=CC=C(C=C8)Cl
InChI=1S/C29H27ClN2O3/c30-21-6-3-17(4-7-21)20-11-19-13-29(34)23-12-18-5-8-22(33)26-24(18)28(29,27(35-26)25(19)31-14-20)9-10-32(23)15-16-1-2-16/h3-8,11,14,16,23,27,33-34H,1-2,9-10,12-13,15H2/t23-,27+,28+,29-/m1/s1
WRVDUHKCIPYGNZ-FQYQUSJJSA-N
CSID:7981212, http://www.chemspider.com/Chemical-Structure.7981212.html (accessed 13:06, Jun 4, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.66 (Adapted Stein & Brown method) Melting Pt (deg C): 263.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-016 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 0.01504 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.180E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -16.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0625 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1607 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4332 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2230 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2349 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): 1.04E-011 Pa (7.83E-014 mm Hg) Log Koa (Koawin est ): 22.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+005 Octanol/air (Koa) model: 5.41E+009 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 = 438.4415 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.565 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2669.354980 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.618 Min 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 : 7.902E+006 Log Koc: 6.898 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 = 3.593 (BCF = 3914) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 4.13E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.128E+015 hours (1.304E+014 days) Half-Life from Model Lake : 3.413E+016 hours (1.422E+015 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 8.83e-006 0.0101 1000 Water 1.94 4.32e+003 1000 Soil 67.5 8.64e+003 1000 Sediment 30.5 3.89e+004 0 Persistence Time: 1.06e+004 hr
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