1H-Pyrazolo[4,3-d]pyrimidin-7-amine C5H5N5 structure

C5H5N5 structure
Molecular Formula C5H5N5
Average mass 135.127 Da
Density 1.6±0.1 g/cm3
Boiling Point 431.1±25.0 °C at 760 mmHg
Flash Point 244.4±10.4 °C
Molar Refractivity 37.0±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 122.7±3.0 dyne/cm
Molar Volume 83.8±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 431.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 244.4±10.4 °C
Index of Refraction: 1.837
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.08
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.61
Polar Surface Area: 80 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 122.7±3.0 dyne/cm
Molar Volume: 83.8±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) = -0.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 348.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method)
Subcooled liquid VP: 0.000141 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): 1.79e+004
log Kow used: -0.73 (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
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.90E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.083E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.73 (KowWin est)
Log Kaw used: -11.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.820
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): 0.0188 Pa (0.000141 mm Hg)
Log Koa (Koawin est ): 10.820
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00016 
Octanol/air (Koa) model: 0.0162 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00573 
Mackay model : 0.0126 
Octanol/air (Koa) model: 0.565 
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): 0.00917 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 19.35
Log Koc: 1.287 
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: -0.73 (estimated)
Volatilization from Water:
Henry LC: 6.9E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.864E+009 hours (4.11E+008 days)
Half-Life from Model Lake : 1.076E+011 hours (4.484E+009 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 1.64e-006 1.28 1000 
Water 38.9 360 1000 
Soil 61 720 1000 
Sediment 0.0713 3.24e+003 0 
Persistence Time: 580 hr

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