Methylparaben C8H8O3 structure – Flashcards
Flashcard maker : Andrew Hubbs
Contents
| Molecular Formula | C8H8O3 |
| Average mass | 152.147 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 265.5±13.0 °C at 760 mmHg |
| Flash Point | 116.4±12.6 °C |
| Molar Refractivity | 39.9±0.3 cm3 |
| Polarizability | 15.8±0.5 10-24cm3 |
| Surface Tension | 45.8±3.0 dyne/cm |
| Molar Volume | 125.8±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: | 265.5±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±3.0 kJ/mol |
| Flash Point: | 116.4±12.6 °C |
| Index of Refraction: | 1.547 |
| Molar Refractivity: | 39.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.87 |
| ACD/LogD (pH 5.5): | 2.14 |
| ACD/BCF (pH 5.5): | 25.08 |
| ACD/KOC (pH 5.5): | 349.23 |
| ACD/LogD (pH 7.4): | 2.09 |
| ACD/BCF (pH 7.4): | 22.35 |
| ACD/KOC (pH 7.4): | 311.15 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 15.8±0.5 10-24cm3 |
| Surface Tension: | 45.8±3.0 dyne/cm |
| Molar Volume: | 125.8±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) = 2.00 Log Kow (Exper. database match) = 1.96 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method) Melting Pt (deg C): 51.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000855 (Modified Grain method) MP (exp database): 131 deg C BP (exp database): 275 dec deg C Subcooled liquid VP: 0.00986 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): 5981 log Kow used: 1.96 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2500 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4250.6 mg/L Wat Sol (Exper. database match) = 2500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-009 atm-m3/mole Group Method: 2.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.862E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (exp database) Log Kaw used: -6.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.791 Log Koa (experimental database): 8.570 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9651 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0595 (weeks ) Biowin4 (Primary Survey Model) : 3.8969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7007 Biowin6 (MITI Non-Linear Model): 0.8275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6274 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): 1.31 Pa (0.00986 mm Hg) Log Koa (Exp database): 8.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E-006 Octanol/air (Koa) model: 9.12E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.24E-005 Mackay model : 0.000183 Octanol/air (Koa) model: 0.00724 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0649 E-12 cm3/molecule-sec Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.6 Log Koc: 2.099 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec Kb Half-Life at pH 8: 3.451 years Kb Half-Life at pH 7: 34.506 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.809 (BCF = 6.445) log Kow used: 1.96 (expkow database) Volatilization from Water: Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.239E+005 hours (1.349E+004 days) Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.0422 23.2 1000 Water 23.4 360 1000 Soil 76.5 720 1000 Sediment 0.0792 3.24e+003 0 Persistence Time: 695 hr
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