acrolein C3H4O structure – Flashcards
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C3H4O |
| Average mass | 56.063 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 52.8±9.0 °C at 760 mmHg |
| Flash Point | -18.9±0.0 °C |
| Molar Refractivity | 15.9±0.3 cm3 |
| Polarizability | 6.3±0.5 10-24cm3 |
| Surface Tension | 20.2±3.0 dyne/cm |
| Molar Volume | 70.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 52.8±9.0 °C at 760 mmHg |
| Vapour Pressure: | 261.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.6±3.0 kJ/mol |
| Flash Point: | -18.9±0.0 °C |
| Index of Refraction: | 1.368 |
| Molar Refractivity: | 15.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.01 |
| ACD/LogD (pH 5.5): | 0.31 |
| ACD/BCF (pH 5.5): | 1.02 |
| ACD/KOC (pH 5.5): | 35.23 |
| ACD/LogD (pH 7.4): | 0.31 |
| ACD/BCF (pH 7.4): | 1.02 |
| ACD/KOC (pH 7.4): | 35.23 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 6.3±0.5 10-24cm3 |
| Surface Tension: | 20.2±3.0 dyne/cm |
| Molar Volume: | 70.5±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) = 0.19
Log Kow (Exper. database match) = -0.01
Exper. Ref: Hansch,C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 57.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -94.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 264 (Mean VP of Antoine & Grain methods)
MP (exp database): -87.7 deg C
BP (exp database): 52.6 deg C
VP (exp database): 2.74E+02 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.397e+005
log Kow used: -0.01 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.12e+005 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8227e+005 mg/L
Wat Sol (Exper. database match) = 212000.00
Exper. Ref: SEIDELL,A (1941)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
AldehydesHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.58E-005 atm-m3/mole
Group Method: 1.94E-005 atm-m3/mole
Exper Database: 1.22E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.394E-004 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.01 (exp database)
Log Kaw used: -2.302 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.292
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0055
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0976 (weeks )
Biowin4 (Primary Survey Model) : 3.9635 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9753
Biowin6 (MITI Non-Linear Model): 0.9767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7381
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): 3.65E+004 Pa (274 mm Hg)
Log Koa (Koawin est ): 2.292
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E-011
Octanol/air (Koa) model: 4.81E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.97E-009
Mackay model : 6.57E-009
Octanol/air (Koa) model: 3.85E-009Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.8200 E-12 cm3/molecule-sec
Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.971 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec
Half-Life = 40.929 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 4.77E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.763
Log Koc: 0.441Aqueous 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: -0.01 (expkow database)Volatilization from Water:
Henry LC: 0.000122 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.357 hours
Half-Life from Model Lake : 11
