1-Naphthol C10H8O structure – Flashcards
Flashcard maker : Donna Chou
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C10H8O |
| Average mass | 144.170 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 288.0±0.0 °C at 760 mmHg |
| Flash Point | 144.0±10.6 °C |
| Molar Refractivity | 46.0±0.3 cm3 |
| Polarizability | 18.2±0.5 10-24cm3 |
| Surface Tension | 51.1±3.0 dyne/cm |
| Molar Volume | 122.0±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 288.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.8±3.0 kJ/mol |
| Flash Point: | 144.0±10.6 °C |
| Index of Refraction: | 1.678 |
| Molar Refractivity: | 46.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.71 |
| ACD/LogD (pH 5.5): | 2.92 |
| ACD/BCF (pH 5.5): | 97.86 |
| ACD/KOC (pH 5.5): | 925.71 |
| ACD/LogD (pH 7.4): | 2.92 |
| ACD/BCF (pH 7.4): | 96.90 |
| ACD/KOC (pH 7.4): | 916.66 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 18.2±0.5 10-24cm3 |
| Surface Tension: | 51.1±3.0 dyne/cm |
| Molar Volume: | 122.0±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) = 2.69 Log Kow (Exper. database match) = 2.85 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.86 (Adapted Stein & Brown method) Melting Pt (deg C): 67.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000274 (Modified Grain method) MP (exp database): 95 deg C BP (exp database): 288 deg C VP (exp database): 2.74E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00135 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1126 log Kow used: 2.85 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 866 mg/L (24 deg C) Exper. Ref: HASSETT,JJ ET AL (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1244.5 mg/L Wat Sol (Exper. database match) = 866.00 Exper. Ref: HASSETT,JJ ET AL (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-008 atm-m3/mole Group Method: 4.55E-008 atm-m3/mole Exper Database: 5.70E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.616E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (exp database) Log Kaw used: -5.633 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7947 Biowin2 (Non-Linear Model) : 0.8665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9369 (weeks ) Biowin4 (Primary Survey Model) : 3.6794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4050 Biowin6 (MITI Non-Linear Model): 0.4238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2488 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): 0.18 Pa (0.00135 mm Hg) Log Koa (Koawin est ): 8.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-005 Octanol/air (Koa) model: 7.46E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000602 Mackay model : 0.00133 Octanol/air (Koa) model: 0.00594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3038 Log Koc: 3.483 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 = 1.494 (BCF = 31.22) log Kow used: 2.85 (expkow database) Volatilization from Water: Henry LC: 5.7E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.233E+004 hours (513.9 days) Half-Life from Model Lake : 1.347E+005 hours (5611 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.0471 0.467 1000 Water 25.6 360 1000 Soil 74 720 1000 Sediment 0.325 3.24e+003 0 Persistence Time: 462 hr
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