Try beta.chemspider
4-(2,3-Dihydro-1H-inden-5-yl)-2-pyrimidinamine
c1cc2c(cc1c3ccnc(n3)N)CCC2
InChI=1S/C13H13N3/c14-13-15-7-6-12(16-13)11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H2,14,15,16)
YXWFHCAJVDEHQN-UHFFFAOYSA-N
CSID:1223074, http://www.chemspider.com/Chemical-Structure.1223074.html (accessed 06:03, Jun 13, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.82 (Adapted Stein & Brown method) Melting Pt (deg C): 137.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.66E-006 (Modified Grain method) Subcooled liquid VP: 7.71E-005 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): 111.2 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 239.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.415E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -4.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4132 Biowin2 (Non-Linear Model) : 0.1303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5973 (weeks-months) Biowin4 (Primary Survey Model) : 3.4345 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0201 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2132 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): 0.0103 Pa (7.71E-005 mm Hg) Log Koa (Koawin est ): 7.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000292 Octanol/air (Koa) model: 2.61E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0104 Mackay model : 0.0228 Octanol/air (Koa) model: 0.000208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.0627 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 17.113750 E-17 cm3/molecule-sec Half-Life = 0.067 Days (at 7E11 mol/cm3) Half-Life = 1.607 Hrs Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 669.7 Log Koc: 2.826 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 = 1.587 (BCF = 38.66) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 2.15E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 397.3 hours (16.55 days) Half-Life from Model Lake : 4456 hours (185.7 days) Removal In Wastewater Treatment: Total removal: 5.56 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.032 0.657 1000 Water 19.7 900 1000 Soil 79.8 1.8e+003 1000 Sediment 0.421 8.1e+003 0 Persistence Time: 1e+003 hr
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