adenin-9-yl-acetic acid C7H7N5O2 structure

C7H7N5O2 structure
Molecular Formula C7H7N5O2
Average mass 193.163 Da
Density 1.8±0.1 g/cm3
Boiling Point 546.7±60.0 °C at 760 mmHg
Flash Point 284.4±32.9 °C
Molar Refractivity 46.4±0.5 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 95.7±7.0 dyne/cm
Molar Volume 104.5±7.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 546.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.4±32.9 °C
Index of Refraction: 1.843
Molar Refractivity: 46.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 95.7±7.0 dyne/cm
Molar Volume: 104.5±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) = -1.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 441.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method)
Subcooled liquid VP: 7.87E-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): 1.551e+005
log Kow used: -1.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines-acid
Imidazoles-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.11E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.720E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.67 (KowWin est)
Log Kaw used: -15.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.673
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4945
Biowin2 (Non-Linear Model) : 0.2693
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0020 (weeks )
Biowin4 (Primary Survey Model) : 3.8462 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2268
Biowin6 (MITI Non-Linear Model): 0.0778
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5802
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): 0.000105 Pa (7.87E-007 mm Hg)
Log Koa (Koawin est ): 13.673
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0286 
Octanol/air (Koa) model: 11.6 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.508 
Mackay model : 0.696 
Octanol/air (Koa) model: 0.999 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.2205 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.602 (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: -1.67 (estimated)
Volatilization from Water:
Henry LC: 1.11E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.331E+013 hours (3.055E+012 days)
Half-Life from Model Lake : 7.997E+014 hours (3.332E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 6.29e-010 1.28 1000 
Water 39 360 1000 
Soil 60.9 720 1000 
Sediment 0.0713 3.24e+003 0 
Persistence Time: 579 hr

Click to predict properties on the Chemicalize site

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