Chloropicrin CCl3NO2 structure – Flashcards
Flashcard maker : Collin Foley
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Freezing Point:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Normal Alkane):
| Molecular Formula | CCl3NO2 |
| Average mass | 164.375 Da |
| Density | 1.8±0.1 g/cm3 |
| Boiling Point | 112.0±0.0 °C at 760 mmHg |
| Flash Point | 13.0±25.9 °C |
| Molar Refractivity | 27.2±0.3 cm3 |
| Polarizability | 10.8±0.5 10-24cm3 |
| Surface Tension | 47.0±3.0 dyne/cm |
| Molar Volume | 92.0±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: | 1.8±0.1 g/cm3 |
| Boiling Point: | 112.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 22.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.1±3.0 kJ/mol |
| Flash Point: | 13.0±25.9 °C |
| Index of Refraction: | 1.503 |
| Molar Refractivity: | 27.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.09 |
| ACD/LogD (pH 5.5): | 2.46 |
| ACD/BCF (pH 5.5): | 43.79 |
| ACD/KOC (pH 5.5): | 520.59 |
| ACD/LogD (pH 7.4): | 2.46 |
| ACD/BCF (pH 7.4): | 43.79 |
| ACD/KOC (pH 7.4): | 520.59 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 10.8±0.5 10-24cm3 |
| Surface Tension: | 47.0±3.0 dyne/cm |
| Molar Volume: | 92.0±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) = -0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.53 (Adapted Stein & Brown method) Melting Pt (deg C): 147.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-008 (Modified Grain method) Subcooled liquid VP: 1.17E-006 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): 1.058e+005 log Kow used: -0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.382E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.25 (KowWin est) Log Kaw used: -13.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1507 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1020 (months ) Biowin4 (Primary Survey Model) : 3.1539 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2817 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0202 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): 0.000156 Pa (1.17E-006 mm Hg) Log Koa (Koawin est ): 13.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0192 Octanol/air (Koa) model: 3.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.41 Mackay model : 0.606 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 116 Log Koc: 2.064 Aqueous 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: -0.25 (estimated) Volatilization from Water: Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.382E+011 hours (3.076E+010 days) Half-Life from Model Lake : 8.053E+012 hours (3.355E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.16e-008 1e+005 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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