Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1S,2S)-1-Methyl-2-[(1Z)-1-propen-1-yl]cyclopropane
C/C=C\[C@H]1C[C@@H]1C
InChI=1S/C7H12/c1-3-4-7-5-6(7)2/h3-4,6-7H,5H2,1-2H3/b4-3-/t6-,7-/m0/s1
LNAVSCYUHFMDNS-NBJOHNLQSA-N
CSID:4933066, http://www.chemspider.com/Chemical-Structure.4933066.html (accessed 21:51, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 100.69 (Adapted Stein & Brown method) Melting Pt (deg C): -75.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 42 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 52.44 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: 0.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7018 Biowin2 (Non-Linear Model) : 0.8379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9866 (weeks ) Biowin4 (Primary Survey Model) : 3.7090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4838 Biowin6 (MITI Non-Linear Model): 0.4558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4888 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4259 BioHC Half-Life (days) : 2.6664 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.32E+003 Pa (39.9 mm Hg) Log Koa (Koawin est ): 2.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.64E-010 Octanol/air (Koa) model: 7.67E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.04E-008 Mackay model : 4.51E-008 Octanol/air (Koa) model: 6.14E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8489 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.4489 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.258 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.27E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 251.7 Log Koc: 2.401 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 = 1.845 (BCF = 69.92) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 0.156 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004 hours Half-Life from Model Lake : 93.19 hours (3.883 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.42 percent Total biodegradation: 0.03 percent Total sludge adsorption: 4.68 percent Total to Air: 93.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.18 1.44 1000 Water 81.2 360 1000 Soil 14.2 720 1000 Sediment 2.41 3.24e+003 0 Persistence Time: 75.7 hr
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