Carbofuran C12H15NO3 structure – Flashcards
Flashcard maker : Patrick Turner
Contents
- Experimental Melting Point:
- Experimental Flash Point:
- Experimental Gravity:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Drug Status:
- Compound Source:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
Molecular Formula | C12H15NO3 |
Average mass | 221.252 Da |
Density | 1.1±0.1 g/cm3 |
Boiling Point | 313.3±42.0 °C at 760 mmHg |
Flash Point | 143.3±27.9 °C |
Molar Refractivity | 59.7±0.3 cm3 |
Polarizability | 23.7±0.5 10-24cm3 |
Surface Tension | 40.5±3.0 dyne/cm |
Molar Volume | 194.4±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: | 1.1±0.1 g/cm3 |
Boiling Point: | 313.3±42.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
Enthalpy of Vaporization: | 55.4±3.0 kJ/mol |
Flash Point: | 143.3±27.9 °C |
Index of Refraction: | 1.526 |
Molar Refractivity: | 59.7±0.3 cm3 |
#H bond acceptors: | 4 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 1.76 |
ACD/LogD (pH 5.5): | 2.22 |
ACD/BCF (pH 5.5): | 28.51 |
ACD/KOC (pH 5.5): | 382.91 |
ACD/LogD (pH 7.4): | 2.22 |
ACD/BCF (pH 7.4): | 28.51 |
ACD/KOC (pH 7.4): | 382.91 |
Polar Surface Area: | 48 Å2 |
Polarizability: | 23.7±0.5 10-24cm3 |
Surface Tension: | 40.5±3.0 dyne/cm |
Molar Volume: | 194.4±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) = 2.30 Log Kow (Exper. database match) = 2.32 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.41 (Adapted Stein & Brown method) Melting Pt (deg C): 92.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-005 (Modified Grain method) MP (exp database): 151 deg C VP (exp database): 4.85E-06 mm Hg at 19 deg C Subcooled liquid VP: 0.00106 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): 353.9 log Kow used: 2.32 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 320 mg/L (25 deg C) Exper. Ref: SHAROM,MS ET AL. (1980A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 222.56 mg/L Wat Sol (Exper. database match) = 320.00 Exper. Ref: SHAROM,MS ET AL. (1980A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-009 atm-m3/mole Group Method: Incomplete Exper Database: 3.09E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.557E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (exp database) Log Kaw used: -6.898 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7244 Biowin2 (Non-Linear Model) : 0.8785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3184 (weeks-months) Biowin4 (Primary Survey Model) : 3.5773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2435 Biowin6 (MITI Non-Linear Model): 0.1936 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0331 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.141 Pa (0.00106 mm Hg) Log Koa (Koawin est ): 9.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E-005 Octanol/air (Koa) model: 0.000406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000766 Mackay model : 0.0017 Octanol/air (Koa) model: 0.0314 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0075 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.85 Log Koc: 1.850 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.018E+000 L/mol-sec Kb Half-Life at pH 8: 3.975 days Kb Half-Life at pH 7: 39.754 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.086 (BCF = 12.2) log Kow used: 2.32 (expkow database) Volatilization from Water: Henry LC: 3.09E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.818E+005 hours (1.174E+004 days) Half-Life from Model Lake : 3.075E+006 hours (1.281E+005 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0253 9.87 1000 Water 18.5 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.51e+003 hr
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