2-Aminoethyl dihydrogen borate C2H8BNO3 structure – Flashcards
Flashcard maker : Andrew Hubbs
| Molecular Formula | C2H8BNO3 |
| Average mass | 104.901 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 246.3±42.0 °C at 760 mmHg |
| Flash Point | 102.8±27.9 °C |
| Molar Refractivity | 23.1±0.3 cm3 |
| Polarizability | 9.2±0.5 10-24cm3 |
| Surface Tension | 46.2±3.0 dyne/cm |
| Molar Volume | 88.6±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 246.3±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 56.2±6.0 kJ/mol |
| Flash Point: | 102.8±27.9 °C |
| Index of Refraction: | 1.435 |
| Molar Refractivity: | 23.1±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 4 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.28 |
| ACD/LogD (pH 5.5): | -3.22 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.56 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.30 |
| Polar Surface Area: | 76 Å2 |
| Polarizability: | 9.2±0.5 10-24cm3 |
| Surface Tension: | 46.2±3.0 dyne/cm |
| Molar Volume: | 88.6±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.89 (Adapted Stein & Brown method) Melting Pt (deg C): 84.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-005 (Modified Grain method) Subcooled liquid VP: 0.000175 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): 1e+006 log Kow used: -1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.584E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8514 Biowin2 (Non-Linear Model) : 0.9327 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9918 (weeks ) Biowin4 (Primary Survey Model) : 3.7397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5322 Biowin6 (MITI Non-Linear Model): 0.5179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0654 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0233 Pa (0.000175 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000129 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00462 Mackay model : 0.0102 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.6895 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0074 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 173 Log Koc: 2.238 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 = 0.500 (BCF = 3.162) log Kow used: -1.76 (estimated) Volatilization from Water: Henry LC: 6.58E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.108E+007 hours (3.795E+006 days) Half-Life from Model Lake : 9.936E+008 hours (4.14E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000156 4.37 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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