2,3-Xylenol C8H10O structure – Flashcards
Contents
| Molecular Formula | C8H10O |
| Average mass | 122.164 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 216.9±0.0 °C at 760 mmHg |
| Flash Point | 90.7±7.2 °C |
| Molar Refractivity | 37.8±0.3 cm3 |
| Polarizability | 15.0±0.5 10-24cm3 |
| Surface Tension | 37.3±3.0 dyne/cm |
| Molar Volume | 120.4±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 216.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.2±3.0 kJ/mol |
| Flash Point: | 90.7±7.2 °C |
| Index of Refraction: | 1.540 |
| Molar Refractivity: | 37.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.40 |
| ACD/LogD (pH 5.5): | 2.36 |
| ACD/BCF (pH 5.5): | 36.56 |
| ACD/KOC (pH 5.5): | 457.53 |
| ACD/LogD (pH 7.4): | 2.36 |
| ACD/BCF (pH 7.4): | 36.53 |
| ACD/KOC (pH 7.4): | 457.10 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 15.0±0.5 10-24cm3 |
| Surface Tension: | 37.3±3.0 dyne/cm |
| Molar Volume: | 120.4±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) = 2.61
Log Kow (Exper. database match) = 2.48
Exper. Ref: Daylight (1999)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 210.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0243 (Modified Grain method)
MP (exp database): 72.8 deg C
BP (exp database): 216.9 deg C
VP (exp database): 8.90E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.264 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): 2855
log Kow used: 2.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4570 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5296.4 mg/L
Wat Sol (Exper. database match) = 4570.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
PhenolsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.83E-007 atm-m3/mole
Group Method: 7.56E-007 atm-m3/mole
Exper Database: 7.38E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.368E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (exp database)
Log Kaw used: -4.520 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.000
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9145
Biowin2 (Non-Linear Model) : 0.9657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8359 (weeks )
Biowin4 (Primary Survey Model) : 3.5741 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5205
Biowin6 (MITI Non-Linear Model): 0.6135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1130
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): 35.2 Pa (0.264 mm Hg)
Log Koa (Koawin est ): 7.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.52E-008
Octanol/air (Koa) model: 2.45E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.08E-006
Mackay model : 6.82E-006
Octanol/air (Koa) model: 0.000196Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.0667 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.199 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 4.95E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 732.5
Log Koc: 2.865Aqueous 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 = 1.210 (BCF = 16.2)
log Kow used: 2.48 (expkow database)Volatilization from Water:
Henry LC: 7.38E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 878 hours (36.58 days)
Half-Life from Model Lake : 9671 hours (403 days)Removal In Wastewater Treatment:
Total removal: 3.08 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.94 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)Level III Fugacity Model:
Mass Amount
