N-Methylpyrrolidone C5H9NO structure – Flashcards
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Optical Rotation:
- Experimental Flash Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C5H9NO |
| Average mass | 99.131 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 202.0±0.0 °C at 760 mmHg |
| Flash Point | 86.1±0.0 °C |
| Molar Refractivity | 26.9±0.3 cm3 |
| Polarizability | 10.6±0.5 10-24cm3 |
| Surface Tension | 33.8±3.0 dyne/cm |
| Molar Volume | 96.3±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: | 202.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.8±3.0 kJ/mol |
| Flash Point: | 86.1±0.0 °C |
| Index of Refraction: | 1.470 |
| Molar Refractivity: | 26.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.40 |
| ACD/LogD (pH 5.5): | -0.34 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 15.47 |
| ACD/LogD (pH 7.4): | -0.34 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 15.47 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 10.6±0.5 10-24cm3 |
| Surface Tension: | 33.8±3.0 dyne/cm |
| Molar Volume: | 96.3±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) = -0.11
Log Kow (Exper. database match) = -0.38
Exper. Ref: Sasaki,H et al. (1988)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 201.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)
MP (exp database): -24 deg C
BP (exp database): 202 deg C
VP (exp database): 3.45E-01 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.483e+005
log Kow used: -0.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5016e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.16E-008 atm-m3/mole
Group Method: Incomplete
Exper Database: 4.46E-08 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.713E-007 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.38 (exp database)
Log Kaw used: -5.739 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.359
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9105
Biowin2 (Non-Linear Model) : 0.9865
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9259 (weeks )
Biowin4 (Primary Survey Model) : 3.9101 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6034
Biowin6 (MITI Non-Linear Model): 0.7822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1714
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): 46 Pa (0.345 mm Hg)
Log Koa (Koawin est ): 5.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-008
Octanol/air (Koa) model: 5.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-006
Mackay model : 5.22E-006
Octanol/air (Koa) model: 4.49E-006Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9910 E-12 cm3/molecule-sec
Half-Life = 0.486 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.837 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 20.94
Log Koc: 1.321Aqueous 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: -0.38 (expkow database)Volatilization from Water:
Henry LC: 4.46E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.307E+004 hours (544.6 days)
Half-Life from Model Lake : 1.427E+005 hours (5945 days)Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)Level III Fugacity Model:
Mass Amount Half-Life Emissions
