Try beta.chemspider
- Double-bond stereo
1-[(1Z)-4-(3,5-Dimethylphenyl)-1-buten-3-yn-1-yl]naphthalene
Cc1cc(cc(c1)C#C/C=C\c2cccc3c2cccc3)C
InChI=1S/C22H18/c1-17-14-18(2)16-19(15-17)8-3-4-9-20-11-7-12-21-10-5-6-13-22(20)21/h4-7,9-16H,1-2H3/b9-4-
PCTSDWSGTZHLRJ-WTKPLQERSA-N
CSID:1376531, http://www.chemspider.com/Chemical-Structure.1376531.html (accessed 17:45, 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) = 7.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.14 (Adapted Stein & Brown method) Melting Pt (deg C): 164.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-008 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.01447 log Kow used: 7.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.134E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.06 (KowWin est) Log Kaw used: -3.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7224 Biowin2 (Non-Linear Model) : 0.5382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4254 (weeks-months) Biowin4 (Primary Survey Model) : 3.3033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0495 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0088 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8057 BioHC Half-Life (days) : 6.3925 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000301 Pa (2.26E-006 mm Hg) Log Koa (Koawin est ): 10.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00996 Octanol/air (Koa) model: 0.0136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.443 Octanol/air (Koa) model: 0.521 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.3849 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 133.2649 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.963 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.086000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.136000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.055 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.876 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.107E+006 Log Koc: 6.324 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 = 4.726 (BCF = 5.316e+004) log Kow used: 7.06 (estimated) Volatilization from Water: Henry LC: 5.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 195.8 hours (8.157 days) Half-Life from Model Lake : 2277 hours (94.86 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.0288 1.92 1000 Water 2.11 900 1000 Soil 29.1 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight