1,1-Dichloroethene C2H2Cl2 structure – Flashcards
Flashcard maker : Adrien Vincent
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- 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 | C2H2Cl2 |
| Average mass | 96.943 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 31.6±0.0 °C at 760 mmHg |
| Flash Point | -22.8±0.0 °C |
| Molar Refractivity | 20.6±0.3 cm3 |
| Polarizability | 8.2±0.5 10-24cm3 |
| Surface Tension | 23.2±3.0 dyne/cm |
| Molar Volume | 79.2±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 31.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 600.9±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 26.1±0.0 kJ/mol |
| Flash Point: | -22.8±0.0 °C |
| Index of Refraction: | 1.433 |
| Molar Refractivity: | 20.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.77 |
| ACD/LogD (pH 5.5): | 2.08 |
| ACD/BCF (pH 5.5): | 22.57 |
| ACD/KOC (pH 5.5): | 323.92 |
| ACD/LogD (pH 7.4): | 2.08 |
| ACD/BCF (pH 7.4): | 22.57 |
| ACD/KOC (pH 7.4): | 323.92 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 8.2±0.5 10-24cm3 |
| Surface Tension: | 23.2±3.0 dyne/cm |
| Molar Volume: | 79.2±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) = 2.12 Log Kow (Exper. database match) = 2.13 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 36.90 (Adapted Stein & Brown method) Melting Pt (deg C): -104.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 601 (Mean VP of Antoine & Grain methods) MP (exp database): -122.5 deg C BP (exp database): 31.6 deg C VP (exp database): 6.34E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1810 log Kow used: 2.13 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2420 mg/L (25 deg C) Exper. Ref: HORVATH,AL ET AL. (1999) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1655.3 mg/L Wat Sol (Exper. database match) = 2420.00 Exper. Ref: HORVATH,AL ET AL. (1999) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-002 atm-m3/mole Group Method: 5.35E-002 atm-m3/mole Exper Database: 2.61E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.235E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (exp database) Log Kaw used: 0.028 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4786 Biowin2 (Non-Linear Model) : 0.1117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6386 (weeks-months) Biowin4 (Primary Survey Model) : 3.5067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4383 Biowin6 (MITI Non-Linear Model): 0.1833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6597 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): 8.45E+004 Pa (634 mm Hg) Log Koa (Koawin est ): 2.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E-011 Octanol/air (Koa) model: 3.1E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-009 Mackay model : 2.84E-009 Octanol/air (Koa) model: 2.48E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2667 E-12 cm3/molecule-sec Half-Life = 4.719 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 56.624 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.06E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.04 Log Koc: 1.545 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 = 0.940 (BCF = 8.712) log Kow used: 2.13 (expkow database) Volatilization from Water: Henry LC: 0.0261 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.027 hours Half-Life from Model Lake : 93.76 hours (3.907 days) Removal In Wastewater Treatment: Total removal: 91.05 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.72 percent Total to Air: 90.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 20.4 23.5 1000 Water 73.9 900 1000 Soil 5.37 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 107 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
