4-Methylanisole C8H10O structure – Flashcards
Contents
| Molecular Formula | C8H10O |
| Average mass | 122.164 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 174.0±0.0 °C at 760 mmHg |
| Flash Point | 53.3±0.0 °C |
| Molar Refractivity | 37.8±0.3 cm3 |
| Polarizability | 15.0±0.5 10-24cm3 |
| Surface Tension | 29.2±3.0 dyne/cm |
| Molar Volume | 129.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 174.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 53.3±0.0 °C |
| Index of Refraction: | 1.494 |
| Molar Refractivity: | 37.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.59 |
| ACD/LogD (pH 5.5): | 2.70 |
| ACD/BCF (pH 5.5): | 66.47 |
| ACD/KOC (pH 5.5): | 701.89 |
| ACD/LogD (pH 7.4): | 2.70 |
| ACD/BCF (pH 7.4): | 66.47 |
| ACD/KOC (pH 7.4): | 701.89 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 15.0±0.5 10-24cm3 |
| Surface Tension: | 29.2±3.0 dyne/cm |
| Molar Volume: | 129.7±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) = 2.62
Log Kow (Exper. database match) = 2.66
Exper. Ref: Hansch,C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 170.80 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -32 deg C
BP (exp database): 175.5 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 527.1
log Kow used: 2.66 (expkow database)
no-melting pt equation usedWater Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 293.93 mg/LECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.52E-004 atm-m3/mole
Group Method: 4.66E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.660E-004 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.66 (exp database)
Log Kaw used: -1.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.502
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8760
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7962 (weeks )
Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6187
Biowin6 (MITI Non-Linear Model): 0.7556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1810
Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 145 Pa (1.09 mm Hg)
Log Koa (Koawin est ): 4.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-008
Octanol/air (Koa) model: 7.8E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-007
Mackay model : 1.65E-006
Octanol/air (Koa) model: 6.24E-007Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3265 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.697 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.2E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 190.8
Log Koc: 2.280Aqueous 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 = 1.348 (BCF = 22.29)
log Kow used: 2.66 (expkow database)Volatilization from Water:
Henry LC: 0.00466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.267 hours
Half-Life from Model Lake : 106.5 hours (4.437 days)Removal In Wastewater Trea
