Theobromine C7H8N4O2 structure – Flashcards
Flashcard maker : Michael Seabolt
Contents
| Molecular Formula | C7H8N4O2 |
| Average mass | 180.164 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 45.1±0.5 cm3 |
| Polarizability | 17.9±0.5 10-24cm3 |
| Surface Tension | 65.8±7.0 dyne/cm |
| Molar Volume | 112.1±7.0 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: | 1.6±0.1 g/cm3 |
| Boiling Point: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.737 |
| Molar Refractivity: | 45.1±0.5 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.72 |
| ACD/LogD (pH 5.5): | -0.34 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 15.51 |
| ACD/LogD (pH 7.4): | -0.34 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 15.46 |
| Polar Surface Area: | 67 Å2 |
| Polarizability: | 17.9±0.5 10-24cm3 |
| Surface Tension: | 65.8±7.0 dyne/cm |
| Molar Volume: | 112.1±7.0 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) = -0.05 Log Kow (Exper. database match) = -0.78 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.47 (Adapted Stein & Brown method) Melting Pt (deg C): 204.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) MP (exp database): 357 deg C Subcooled liquid VP: 7.17E-008 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): 1.248e+004 log Kow used: -0.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 330 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32619 mg/L Wat Sol (Exper. database match) = 330.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.147E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.78 (exp database) Log Kaw used: -9.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6618 Biowin2 (Non-Linear Model) : 0.6107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8010 (weeks ) Biowin4 (Primary Survey Model) : 3.5878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1852 Biowin6 (MITI Non-Linear Model): 0.0747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5815 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): 9.56E-006 Pa (7.17E-008 mm Hg) Log Koa (Koawin est ): 8.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 6.11E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.00486 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8609 E-12 cm3/molecule-sec Half-Life = 0.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.805 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.78 (expkow database) Volatilization from Water: Henry LC: 1.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.821E+007 hours (2.009E+006 days) Half-Life from Model Lake : 5.26E+008 hours (2.192E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.318 13.6 1000 Water 40.5 360 1000 Soil 59.1 720 1000 Sediment 0.0742 3.24e+003 0 Persistence Time: 513 hr
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