Nonylbenzene C15H24 structure – Flashcards
Flashcard maker : Emily Kemp
Contents
Molecular Formula | C15H24 |
Average mass | 204.351 Da |
Density | 0.9±0.1 g/cm3 |
Boiling Point | 282.4±3.0 °C at 760 mmHg |
Flash Point | 117.0±4.9 °C |
Molar Refractivity | 68.2±0.3 cm3 |
Polarizability | 27.0±0.5 10-24cm3 |
Surface Tension | 31.3±3.0 dyne/cm |
Molar Volume | 237.8±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: | 282.4±3.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
Enthalpy of Vaporization: | 50.0±0.8 kJ/mol |
Flash Point: | 117.0±4.9 °C |
Index of Refraction: | 1.486 |
Molar Refractivity: | 68.2±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 8 |
#Rule of 5 Violations: | 1 |
ACD/LogP: | 6.93 |
ACD/LogD (pH 5.5): | 6.91 |
ACD/BCF (pH 5.5): | 105941.10 |
ACD/KOC (pH 5.5): | 137568.73 |
ACD/LogD (pH 7.4): | 6.91 |
ACD/BCF (pH 7.4): | 105941.10 |
ACD/KOC (pH 7.4): | 137568.73 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 27.0±0.5 10-24cm3 |
Surface Tension: | 31.3±3.0 dyne/cm |
Molar Volume: | 237.8±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) = 6.47 Log Kow (Exper. database match) = 7.11 Exper. Ref: Sherblom,PM & Eganhouse,RP (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.09 (Adapted Stein & Brown method) Melting Pt (deg C): 21.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00546 (Modified Grain method) MP (exp database): -24 deg C BP (exp database): 280.5 deg C VP (exp database): 5.71E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03521 log Kow used: 7.11 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-002 atm-m3/mole Group Method: 9.96E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.170E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (exp database) Log Kaw used: 0.370 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9414 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9931 (weeks ) Biowin4 (Primary Survey Model) : 3.7583 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4359 Biowin6 (MITI Non-Linear Model): 0.5320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2400 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1611 BioHC Half-Life (days) : 14.4899 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.761 Pa (0.00571 mm Hg) Log Koa (Koawin est ): 6.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.94E-006 Octanol/air (Koa) model: 1.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000142 Mackay model : 0.000315 Octanol/air (Koa) model: 0.000108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7883 E-12 cm3/molecule-sec Half-Life = 0.677 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.759E+004 Log Koc: 4.575 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 = 3.159 (BCF = 1443) log Kow used: 7.11 (expkow database) Volatilization from Water: Henry LC: 0.0996 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.467 hours Half-Life from Model Lake : 135.9 hours (5.661 days) Removal In Wastewater Treatment: Total removal: 94.65 percent Total biodegradation: 0.70 percent Total sludge adsorption: 88.93 percent Total to Air: 5.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.56 16.3 1000 Water 4.05 360 1000 Soil 29.4 720 1000 Sediment 66 3.24e+003 0 Persistence Time: 1.18e+003 hr
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