Geranylgeraniol C20H34O structure – Flashcards
Flashcard maker : Matilda Campbell
Contents
| Molecular Formula | C20H34O |
| Average mass | 290.483 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 397.1±11.0 °C at 760 mmHg |
| Flash Point | 128.3±15.6 °C |
| Molar Refractivity | 95.8±0.3 cm3 |
| Polarizability | 38.0±0.5 10-24cm3 |
| Surface Tension | 31.0±3.0 dyne/cm |
| Molar Volume | 329.8±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 397.1±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 74.8±6.0 kJ/mol |
| Flash Point: | 128.3±15.6 °C |
| Index of Refraction: | 1.493 |
| Molar Refractivity: | 95.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.35 |
| ACD/LogD (pH 5.5): | 6.40 |
| ACD/BCF (pH 5.5): | 43059.55 |
| ACD/KOC (pH 5.5): | 72218.71 |
| ACD/LogD (pH 7.4): | 6.40 |
| ACD/BCF (pH 7.4): | 43059.55 |
| ACD/KOC (pH 7.4): | 72218.71 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 38.0±0.5 10-24cm3 |
| Surface Tension: | 31.0±3.0 dyne/cm |
| Molar Volume: | 329.8±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) = 8.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.50 (Adapted Stein & Brown method) Melting Pt (deg C): 40.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-007 (Modified Grain method) Subcooled liquid VP: 7.35E-007 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): 0.005864 log Kow used: 8.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-003 atm-m3/mole Group Method: 2.68E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.487E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.06 (KowWin est) Log Kaw used: -1.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7680 Biowin2 (Non-Linear Model) : 0.5004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7172 (weeks-months) Biowin4 (Primary Survey Model) : 3.5581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3818 Biowin6 (MITI Non-Linear Model): 0.1626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4588 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): 9.8E-005 Pa (7.35E-007 mm Hg) Log Koa (Koawin est ): 9.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0306 Octanol/air (Koa) model: 0.000638 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.525 Mackay model : 0.71 Octanol/air (Koa) model: 0.0486 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 358.5819 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.477 Min Ozone Reaction: OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.594 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.486E+004 Log Koc: 4.396 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 = 3.353 (BCF = 2255) log Kow used: 8.06 (estimated) Volatilization from Water: Henry LC: 0.00108 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.663 hours Half-Life from Model Lake : 172 hours (7.165 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00204 0.131 1000 Water 1.92 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.08e+003 hr
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