Try beta.chemspider
- Non-standard isotope
4-Chloro(~2~H_4_)benzaldehyde
[2H]c1c(c(c(c(c1C=O)[2H])[2H])Cl)[2H]
InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H/i1D,2D,3D,4D
AVPYQKSLYISFPO-RHQRLBAQSA-N
CSID:17341226, http://www.chemspider.com/Chemical-Structure.17341226.html (accessed 22:35, 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) = 2.35 Log Kow (Exper. database match) = 2.10 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 213.47 (Adapted Stein & Brown method) Melting Pt (deg C): 8.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.105 (Modified Grain method) MP (exp database): 47.5 deg C BP (exp database): 213.5 deg C Subcooled liquid VP: 0.169 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): 1340 log Kow used: 2.10 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1380.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.95E-006 atm-m3/mole Group Method: 2.39E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.449E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (exp database) Log Kaw used: -3.391 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7828 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months) Biowin4 (Primary Survey Model) : 3.6762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7444 Biowin6 (MITI Non-Linear Model): 0.8135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1747 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): 22.5 Pa (0.169 mm Hg) Log Koa (Koawin est ): 5.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E-007 Octanol/air (Koa) model: 7.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.81E-006 Mackay model : 1.07E-005 Octanol/air (Koa) model: 6.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3297 E-12 cm3/molecule-sec Half-Life = 0.617 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.406 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.73E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.91 Log Koc: 1.724 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 = 0.917 (BCF = 8.26) log Kow used: 2.10 (expkow database) Volatilization from Water: Henry LC: 2.39E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 30.25 hours (1.261 days) Half-Life from Model Lake : 429.5 hours (17.89 days) Removal In Wastewater Treatment: Total removal: 3.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 percent Total to Air: 1.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 14.8 1000 Water 28.6 900 1000 Soil 70.3 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 740 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight