Carbendazim C9H9N3O2 structure – Flashcards
Flashcard maker : Ember Wagner
| Molecular Formula | C9H9N3O2 |
| Average mass | 191.187 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 52.6±0.3 cm3 |
| Polarizability | 20.9±0.5 10-24cm3 |
| Surface Tension | 69.4±3.0 dyne/cm |
| Molar Volume | 134.5±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.711 |
| Molar Refractivity: | 52.6±0.3 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.52 |
| ACD/LogD (pH 5.5): | 1.04 |
| ACD/BCF (pH 5.5): | 2.62 |
| ACD/KOC (pH 5.5): | 47.30 |
| ACD/LogD (pH 7.4): | 1.61 |
| ACD/BCF (pH 7.4): | 9.70 |
| ACD/KOC (pH 7.4): | 175.21 |
| Polar Surface Area: | 67 Å2 |
| Polarizability: | 20.9±0.5 10-24cm3 |
| Surface Tension: | 69.4±3.0 dyne/cm |
| Molar Volume: | 134.5±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) = 1.55 Log Kow (Exper. database match) = 1.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.73 (Adapted Stein & Brown method) Melting Pt (deg C): 149.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-009 (Modified Grain method) MP (exp database): 300 dec deg C VP (exp database): 7.50E-10 mm Hg at 20 deg C Subcooled liquid VP: 3.93E-007 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2441 log Kow used: 1.52 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 29 mg/L (24 deg C) Exper. Ref: TOMLIN,C (1994) @ pH4 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3112.4 mg/L Wat Sol (Exper. database match) = 29.00 Exper. Ref: TOMLIN,C (1994) @ pH4 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-012 atm-m3/mole Group Method: Incomplete Exper Database: 2.12E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.606E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (exp database) Log Kaw used: -9.062 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7361 Biowin2 (Non-Linear Model) : 0.7864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months) Biowin4 (Primary Survey Model) : 3.7655 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1332 Biowin6 (MITI Non-Linear Model): 0.1116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 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): 5.24E-005 Pa (3.93E-007 mm Hg) Log Koa (Koawin est ): 10.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0573 Octanol/air (Koa) model: 0.00938 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.674 Mackay model : 0.821 Octanol/air (Koa) model: 0.429 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.6528 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 175.8 Log Koc: 2.245 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.470 (BCF = 2.954) log Kow used: 1.52 (expkow database) Volatilization from Water: Henry LC: 2.12E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.819E+007 hours (1.591E+006 days) Half-Life from Model Lake : 4.166E+008 hours (1.736E+007 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00249 1.28 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.17e+003 hr
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