2-Aminopurine C5H5N5 structure

C5H5N5 structure
Molecular Formula C5H5N5
Average mass 135.127 Da
Density 1.9±0.1 g/cm3
Boiling Point 328.2±25.0 °C at 760 mmHg
Flash Point 152.3±23.2 °C
Molar Refractivity 34.6±0.5 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 96.6±7.0 dyne/cm
Molar Volume 71.5±7.0 cm3

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

Density: 1.9±0.1 g/cm3
Boiling Point: 328.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.3±23.2 °C
Index of Refraction: 1.954
Molar Refractivity: 34.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -2.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 75 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 96.6±7.0 dyne/cm
Molar Volume: 71.5±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) = -0.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 387.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.38E-007 (Modified Grain method)
Subcooled liquid VP: 1.71E-005 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): 2.417e+004
log Kow used: -0.88 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 8330 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.5454e+005 mg/L
Wat Sol (Exper. database match) = 8330.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.49E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.165E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.88 (KowWin est)
Log Kaw used: -7.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4495
Biowin2 (Non-Linear Model) : 0.3064
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7656 (weeks )
Biowin4 (Primary Survey Model) : 3.5444 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1689
Biowin6 (MITI Non-Linear Model): 0.0862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3674
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): 0.00228 Pa (1.71E-005 mm Hg)
Log Koa (Koawin est ): 7.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00132 
Octanol/air (Koa) model: 3.18E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0454 
Mackay model : 0.0952 
Octanol/air (Koa) model: 0.000254 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.642 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 18.96
Log Koc: 1.278 
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: -0.88 (estimated)
Volatilization from Water:
Henry LC: 2.49E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.733E+006 hours (1.139E+005 days)
Half-Life from Model Lake : 2.982E+007 hours (1.242E+006 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 0.00599 1.28 1000 
Water 39.2 360 1000 
Soil 60.7 720 1000 
Sediment 0.0718 3.24e+003 0 
Persistence Time: 567 hr

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