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- 2 of 2 defined stereocentres
(1R,2S)-N-Methyl-2-phenylcyclopropanamine
c1ccc(cc1)[C@@H]2C[C@H]2NC
InChI=1S/C10H13N/c1-11-10-7-9(10)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-,10+/m0/s1
QJNGEXCJXPQCPA-VHSXEESVSA-N
CSID:9357771, http://www.chemspider.com/Chemical-Structure.9357771.html (accessed 16:28, May 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.95 (Adapted Stein & Brown method) Melting Pt (deg C): 19.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.102 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.452e+004 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4211.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -4.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0140 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8454 (weeks ) Biowin4 (Primary Survey Model) : 3.6150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3714 Biowin6 (MITI Non-Linear Model): 0.2652 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5129 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): 12.7 Pa (0.0952 mm Hg) Log Koa (Koawin est ): 6.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E-007 Octanol/air (Koa) model: 6.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.54E-006 Mackay model : 1.89E-005 Octanol/air (Koa) model: 5.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5236 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 360.2 Log Koc: 2.557 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 = 0.867 (BCF = 7.366) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 684.3 hours (28.51 days) Half-Life from Model Lake : 7567 hours (315.3 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.41 3.69 1000 Water 31.4 360 1000 Soil 68.1 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 419 hr
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