Naphthoxyacetic Acid C12H10O3 structure – Flashcards
Flashcard maker : Marta Browning
Contents
| Molecular Formula | C12H10O3 |
| Average mass | 202.206 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 388.7±15.0 °C at 760 mmHg |
| Flash Point | 155.8±13.9 °C |
| Molar Refractivity | 57.0±0.3 cm3 |
| Polarizability | 22.6±0.5 10-24cm3 |
| Surface Tension | 53.6±3.0 dyne/cm |
| Molar Volume | 158.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 388.7±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 67.3±3.0 kJ/mol |
| Flash Point: | 155.8±13.9 °C |
| Index of Refraction: | 1.637 |
| Molar Refractivity: | 57.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.57 |
| ACD/LogD (pH 5.5): | 0.41 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 3.55 |
| ACD/LogD (pH 7.4): | -0.91 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 22.6±0.5 10-24cm3 |
| Surface Tension: | 53.6±3.0 dyne/cm |
| Molar Volume: | 158.7±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) = 2.50 Log Kow (Exper. database match) = 2.53 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.49 (Adapted Stein & Brown method) Melting Pt (deg C): 125.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-006 (Modified Grain method) MP (exp database): 156 deg C Subcooled liquid VP: 6.3E-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): 731.3 log Kow used: 2.53 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 266.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-009 atm-m3/mole Group Method: 5.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.051E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (exp database) Log Kaw used: -7.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8559 Biowin2 (Non-Linear Model) : 0.9539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0588 (weeks ) Biowin4 (Primary Survey Model) : 4.0187 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5939 Biowin6 (MITI Non-Linear Model): 0.6025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5589 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): 0.0084 Pa (6.3E-005 mm Hg) Log Koa (Koawin est ): 9.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000357 Octanol/air (Koa) model: 0.00124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0278 Octanol/air (Koa) model: 0.0904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.7930 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122 Log Koc: 2.086 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: 2.53 (expkow database) Volatilization from Water: Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.077E+005 hours (2.115E+004 days) Half-Life from Model Lake : 5.538E+006 hours (2.308E+005 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.0248 1.25 1000 Water 20.1 360 1000 Soil 79.7 720 1000 Sediment 0.147 3.24e+003 0 Persistence Time: 668 hr
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