Try beta.chemspider
- Double-bond stereo
(1E)-1-Propen-1-ylbenzene
C/C=C/c1ccccc1
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
QROGIFZRVHSFLM-QHHAFSJGSA-N
CSID:221082, http://www.chemspider.com/Chemical-Structure.221082.html (accessed 07:33, Apr 23, 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) = 3.31 Log Kow (Exper. database match) = 3.35 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 176.48 (Adapted Stein & Brown method) Melting Pt (deg C): -35.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05 (Mean VP of Antoine & Grain methods) MP (exp database): -29.3 deg C BP (exp database): 178.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 140.4 log Kow used: 3.35 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-003 atm-m3/mole Group Method: 2.74E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.163E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (exp database) Log Kaw used: -0.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8194 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9600 (weeks ) Biowin4 (Primary Survey Model) : 3.6821 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4144 Biowin6 (MITI Non-Linear Model): 0.4480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3505 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5056 BioHC Half-Life (days) : 3.2031 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 127 Pa (0.953 mm Hg) Log Koa (Koawin est ): 4.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E-008 Octanol/air (Koa) model: 3.1E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.53E-007 Mackay model : 1.89E-006 Octanol/air (Koa) model: 2.48E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3692 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.9692 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.37E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 1.879 (BCF = 75.77) log Kow used: 3.35 (expkow database) Volatilization from Water: Henry LC: 0.00274 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.342 hours Half-Life from Model Lake : 105.8 hours (4.408 days) Removal In Wastewater Treatment: Total removal: 55.60 percent Total biodegradation: 0.09 percent Total sludge adsorption: 7.43 percent Total to Air: 48.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.592 2.09 1000 Water 21.9 360 1000 Soil 76.8 720 1000 Sediment 0.718 3.24e+003 0 Persistence Time: 294 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight