Cyclohexylamine C6H13N structure – Flashcards
Flashcard maker : Rebecca Baker
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Ionization Potent:
- Experimental Vapor Pressure:
- Experimental LogP:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- 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 | C6H13N |
| Average mass | 99.174 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 134.5±0.0 °C at 760 mmHg |
| Flash Point | 32.2±0.0 °C |
| Molar Refractivity | 31.2±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 31.5±3.0 dyne/cm |
| Molar Volume | 114.0±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 134.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 8.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.1±0.0 kJ/mol |
| Flash Point: | 32.2±0.0 °C |
| Index of Refraction: | 1.460 |
| Molar Refractivity: | 31.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.39 |
| ACD/LogD (pH 5.5): | -1.80 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -1.54 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 31.5±3.0 dyne/cm |
| Molar Volume: | 114.0±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) = 1.63 Log Kow (Exper. database match) = 1.49 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 144.85 (Adapted Stein & Brown method) Melting Pt (deg C): -27.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35 (Mean VP of Antoine & Grain methods) MP (exp database): -17.7 deg C BP (exp database): 134 deg C VP (exp database): 1.01E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.396e+004 log Kow used: 1.49 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0679e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-005 atm-m3/mole Group Method: Incomplete Exper Database: 4.16E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.704E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (exp database) Log Kaw used: -3.769 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8542 Biowin2 (Non-Linear Model) : 0.9376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0044 (weeks ) Biowin4 (Primary Survey Model) : 3.7479 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5615 Biowin6 (MITI Non-Linear Model): 0.6062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4528 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.35E+003 Pa (10.1 mm Hg) Log Koa (Koawin est ): 5.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-009 Octanol/air (Koa) model: 4.46E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-008 Mackay model : 1.78E-007 Octanol/air (Koa) model: 3.57E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3610 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.318 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.29E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.37 Log Koc: 1.606 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 = 0.447 (BCF = 2.801) log Kow used: 1.49 (expkow database) Volatilization from Water: Henry LC: 4.16E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 141.2 hours (5.882 days) Half-Life from Model Lake : 1624 hours (67.65 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.609 4.64 1000 Water 38.7 360 1000 Soil 60.6 720 1000 Sediment 0.0916 3.24e+003 0 Persistence Time: 372 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
