Phenyl phosphate C18H15O4P structure – Flashcards
Flashcard maker : Darren Farr
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Flash Point:
- Predicted Melting Point:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C18H15O4P |
| Average mass | 326.283 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 412.4±0.0 °C at 760 mmHg |
| Flash Point | 223.9±0.0 °C |
| Molar Refractivity | 87.7±0.3 cm3 |
| Polarizability | 34.8±0.5 10-24cm3 |
| Surface Tension | 48.4±3.0 dyne/cm |
| Molar Volume | 257.9±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 412.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.9±3.0 kJ/mol |
| Flash Point: | 223.9±0.0 °C |
| Index of Refraction: | 1.595 |
| Molar Refractivity: | 87.7±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.10 |
| ACD/LogD (pH 5.5): | 4.12 |
| ACD/BCF (pH 5.5): | 791.84 |
| ACD/KOC (pH 5.5): | 4134.73 |
| ACD/LogD (pH 7.4): | 4.12 |
| ACD/BCF (pH 7.4): | 791.84 |
| ACD/KOC (pH 7.4): | 4134.73 |
| Polar Surface Area: | 55 Å2 |
| Polarizability: | 34.8±0.5 10-24cm3 |
| Surface Tension: | 48.4±3.0 dyne/cm |
| Molar Volume: | 257.9±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) = 4.70 Log Kow (Exper. database match) = 4.59 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.27 (Adapted Stein & Brown method) Melting Pt (deg C): 86.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-007 (Modified Grain method) MP (exp database): 50.5 deg C BP (exp database): 245 @ 11 mm Hg deg C VP (exp database): 6.28E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.12E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.034 log Kow used: 4.59 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.9 mg/L (25 deg C) Exper. Ref: SAEGER,VW ET AL. (1979) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6735 mg/L Wat Sol (Exper. database match) = 1.90 Exper. Ref: SAEGER,VW ET AL. (1979) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-008 atm-m3/mole Group Method: Incomplete Exper Database: 3.31E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.960E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (exp database) Log Kaw used: -3.869 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2904 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months) Biowin4 (Primary Survey Model) : 3.8570 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0194 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5862 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): 0.00149 Pa (1.12E-005 mm Hg) Log Koa (Koawin est ): 8.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00201 Octanol/air (Koa) model: 7.06E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0677 Mackay model : 0.138 Octanol/air (Koa) model: 0.00562 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8423 E-12 cm3/molecule-sec Half-Life = 0.987 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5237 Log Koc: 3.719 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 = 2.054 (BCF = 113.3) log Kow used: 4.59 (expkow database) Volatilization from Water: Henry LC: 3.31E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 321.4 hours (13.39 days) Half-Life from Model Lake : 3657 hours (152.4 days) Removal In Wastewater Treatment: Total removal: 60.71 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.09 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.495 23.7 1000 Water 13.1 900 1000 Soil 74.3 1.8e+003 1000 Sediment 12.1 8.1e+003 0 Persistence Time: 1.38e+003 hr
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