- 2 of 2 defined stereocentres
1,1'-[(1S,2S)-1,2-Cyclopropanediyl]dibenzene
c1ccc(cc1)[C@H]2C[C@@H]2c3ccccc3
InChI=1S/C15H14/c1-3-7-12(8-4-1)14-11-15(14)13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-,15-/m1/s1
ZSIYTDQNAOYUNE-HUUCEWRRSA-N
CSID:226264, http://www.chemspider.com/Chemical-Structure.226264.html (accessed 12:56, Mar 28, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.42 (Adapted Stein & Brown method) Melting Pt (deg C): 56.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00109 (Modified Grain method) Subcooled liquid VP: 0.00212 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): 2.66 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-004 atm-m3/mole Group Method: 2.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.048E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -1.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0206 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6642 (weeks-months) Biowin4 (Primary Survey Model) : 3.4402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2166 Biowin6 (MITI Non-Linear Model): 0.2460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0354 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0406 BioHC Half-Life (days) : 109.8043 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.283 Pa (0.00212 mm Hg) Log Koa (Koawin est ): 6.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-005 Octanol/air (Koa) model: 1.5E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000383 Mackay model : 0.000848 Octanol/air (Koa) model: 0.00012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.3975 E-12 cm3/molecule-sec Half-Life = 1.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.658 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.841E+004 Log Koc: 4.584 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 = 3.128 (BCF = 1342) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 2.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 29.86 hours (1.244 days) Half-Life from Model Lake : 442.6 hours (18.44 days) Removal In Wastewater Treatment: Total removal: 76.85 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.89 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.763 27.3 1000 Water 11.2 900 1000 Soil 64.2 1.8e+003 1000 Sediment 23.9 8.1e+003 0 Persistence Time: 1.35e+003 hr
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