Benzocaine C9H11NO2 structure – Flashcards
Flashcard maker : Owen Clarke
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Gravity:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- Target Organs:
- Compound Source:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C9H11NO2 |
| Average mass | 165.189 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 310.7±15.0 °C at 760 mmHg |
| Flash Point | 164.2±17.9 °C |
| Molar Refractivity | 46.9±0.3 cm3 |
| Polarizability | 18.6±0.5 10-24cm3 |
| Surface Tension | 44.7±3.0 dyne/cm |
| Molar Volume | 146.1±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 310.7±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.2±3.0 kJ/mol |
| Flash Point: | 164.2±17.9 °C |
| Index of Refraction: | 1.555 |
| Molar Refractivity: | 46.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.95 |
| ACD/LogD (pH 5.5): | 1.83 |
| ACD/BCF (pH 5.5): | 14.50 |
| ACD/KOC (pH 5.5): | 235.97 |
| ACD/LogD (pH 7.4): | 1.83 |
| ACD/BCF (pH 7.4): | 14.52 |
| ACD/KOC (pH 7.4): | 236.21 |
| Polar Surface Area: | 52 Å2 |
| Polarizability: | 18.6±0.5 10-24cm3 |
| Surface Tension: | 44.7±3.0 dyne/cm |
| Molar Volume: | 146.1±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) = 1.80 Log Kow (Exper. database match) = 1.86 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 279.90 (Adapted Stein & Brown method) Melting Pt (deg C): 66.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000258 (Modified Grain method) MP (exp database): 92 deg C BP (exp database): 310 deg C Subcooled liquid VP: 0.00115 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): 1671 log Kow used: 1.86 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1310 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1811.7 mg/L Wat Sol (Exper. database match) = 1310.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-008 atm-m3/mole Group Method: 9.96E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.356E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (exp database) Log Kaw used: -6.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6093 Biowin2 (Non-Linear Model) : 0.9446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8394 (weeks ) Biowin4 (Primary Survey Model) : 3.7300 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4894 Biowin6 (MITI Non-Linear Model): 0.4765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2948 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): 0.153 Pa (0.00115 mm Hg) Log Koa (Koawin est ): 8.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-005 Octanol/air (Koa) model: 2.67E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000706 Mackay model : 0.00156 Octanol/air (Koa) model: 0.00213 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.4601 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.7 Log Koc: 1.588 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.399E-003 L/mol-sec Kb Half-Life at pH 8: 9.156 years Kb Half-Life at pH 7: 91.557 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.732 (BCF = 5.398) log Kow used: 1.86 (expkow database) Volatilization from Water: Henry LC: 9.96E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.555E+004 hours (3148 days) Half-Life from Model Lake : 8.243E+005 hours (3.435E+004 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.155 7.04 1000 Water 26.3 360 1000 Soil 73.5 720 1000 Sediment 0.0806 3.24e+003 0 Persistence Time: 608 hr
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