Paracetamol C8H9NO2 structure – Flashcards
Contents
- Experimental Melting Point:
- Experimental Optical Rotation:
- Experimental LogP:
- Experimental Gravity:
- Experimental Solubility:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Target Organs:
- Compound Source:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C8H9NO2 |
| Average mass | 151.163 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 387.8±25.0 °C at 760 mmHg |
| Flash Point | 188.4±23.2 °C |
| Molar Refractivity | 42.4±0.3 cm3 |
| Polarizability | 16.8±0.5 10-24cm3 |
| Surface Tension | 52.8±3.0 dyne/cm |
| Molar Volume | 120.9±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: | 387.8±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.2±3.0 kJ/mol |
| Flash Point: | 188.4±23.2 °C |
| Index of Refraction: | 1.619 |
| Molar Refractivity: | 42.4±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.34 |
| ACD/LogD (pH 5.5): | 0.40 |
| ACD/BCF (pH 5.5): | 1.19 |
| ACD/KOC (pH 5.5): | 39.49 |
| ACD/LogD (pH 7.4): | 0.40 |
| ACD/BCF (pH 7.4): | 1.19 |
| ACD/KOC (pH 7.4): | 39.36 |
| Polar Surface Area: | 49 Å2 |
| Polarizability: | 16.8±0.5 10-24cm3 |
| Surface Tension: | 52.8±3.0 dyne/cm |
| Molar Volume: | 120.9±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) = 0.27
Log Kow (Exper. database match) = 0.46
Exper. Ref: Sangster (1994)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 340.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.94E-006 (Modified Grain method)
MP (exp database): 170 deg C
Subcooled liquid VP: 6.12E-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): 3.035e+004
log Kow used: 0.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.4e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3665e+005 mg/L
Wat Sol (Exper. database match) = 14000.00
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 : 6.42E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.271E-011 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.46 (exp database)
Log Kaw used: -10.581 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.041
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0015
Biowin2 (Non-Linear Model) : 0.9886
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8673 (weeks )
Biowin4 (Primary Survey Model) : 3.8748 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4866
Biowin6 (MITI Non-Linear Model): 0.5090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1124
Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00816 Pa (6.12E-005 mm Hg)
Log Koa (Koawin est ): 11.041
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000368
Octanol/air (Koa) model: 0.027
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0131
Mackay model : 0.0286
Octanol/air (Koa) model: 0.683Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.6761 E-12 cm3/molecule-sec
Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.261 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 61.72
Log Koc: 1.790Aqueous 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: 0.46 (expkow database)Volatilization from Water:
Henry LC: 6.42E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.121E+009 hours (4.672E+007 days)
Half-Life from Model Lake : 1.223E+010 hours (5.097E+008 days)Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
