butyl acrylate C7H12O2 structure – Flashcards
Flashcard maker : William Hopper
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- 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 | C7H12O2 |
| Average mass | 128.169 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 145.9±9.0 °C at 760 mmHg |
| Flash Point | 39.4±0.0 °C |
| Molar Refractivity | 36.0±0.3 cm3 |
| Polarizability | 14.3±0.5 10-24cm3 |
| Surface Tension | 26.7±3.0 dyne/cm |
| Molar Volume | 142.7±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: | 145.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 4.8±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.3±3.0 kJ/mol |
| Flash Point: | 39.4±0.0 °C |
| Index of Refraction: | 1.418 |
| Molar Refractivity: | 36.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.39 |
| ACD/LogD (pH 5.5): | 2.16 |
| ACD/BCF (pH 5.5): | 25.83 |
| ACD/KOC (pH 5.5): | 356.76 |
| ACD/LogD (pH 7.4): | 2.16 |
| ACD/BCF (pH 7.4): | 25.83 |
| ACD/KOC (pH 7.4): | 356.76 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 14.3±0.5 10-24cm3 |
| Surface Tension: | 26.7±3.0 dyne/cm |
| Molar Volume: | 142.7±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) = 2.20 Log Kow (Exper. database match) = 2.36 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 146.72 (Adapted Stein & Brown method) Melting Pt (deg C): -45.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods) MP (exp database): -64.6 deg C BP (exp database): 145 deg C VP (exp database): 5.45E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 902.1 log Kow used: 2.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2000 mg/L (23 deg C) Exper. Ref: NEMEC,JW & BAUER,WJR (1978) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1435.3 mg/L Wat Sol (Exper. database match) = 2000.00 Exper. Ref: NEMEC,JW & BAUER,WJR (1978) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-004 atm-m3/mole Group Method: 1.25E-004 atm-m3/mole Exper Database: 4.60E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.441E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (exp database) Log Kaw used: -1.726 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9691 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3545 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1608 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8418 Biowin6 (MITI Non-Linear Model): 0.9349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4680 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 727 Pa (5.45 mm Hg) Log Koa (Koawin est ): 4.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E-009 Octanol/air (Koa) model: 2.99E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.49E-007 Mackay model : 3.3E-007 Octanol/air (Koa) model: 2.39E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7723 E-12 cm3/molecule-sec Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.4E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.3 Log Koc: 1.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.071E-002 L/mol-sec Kb Half-Life at pH 8: 1.061 years Kb Half-Life at pH 7: 10.607 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.117 (BCF = 13.1) log Kow used: 2.36 (expkow database) Volatilization from Water: Henry LC: 0.00046 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.596 hours Half-Life from Model Lake : 123.3 hours (5.135 days) Removal In Wastewater Treatment: Total removal: 19.23 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.33 percent Total to Air: 16.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.06 16.7 1000 Water 29 208 1000 Soil 65.8 416 1000 Sediment 0.141 1.87e+003 0 Persistence Time: 201 hr
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