1H-Pentazole HN5 structure

HN5 structure
Molecular Formula HN5
Average mass 71.041 Da
Density 1.7±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 13.1±0.3 cm3
Polarizability 5.2±0.5 10-24cm3
Surface Tension 155.2±3.0 dyne/cm
Molar Volume 40.7±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 13.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.34
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 67 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 155.2±3.0 dyne/cm
Molar Volume: 40.7±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) = -2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 578.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 249.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.76E-013 (Modified Grain method)
Subcooled liquid VP: 2.67E-010 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): 7.441e+005
log Kow used: -2.40 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.66E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.226E-019 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.40 (KowWin est)
Log Kaw used: -14.720 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.320
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7137
Biowin2 (Non-Linear Model) : 0.8808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0422 (weeks )
Biowin4 (Primary Survey Model) : 3.7452 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5008
Biowin6 (MITI Non-Linear Model): 0.6165
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.56E-008 Pa (2.67E-010 mm Hg)
Log Koa (Koawin est ): 12.320
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 84.3 
Octanol/air (Koa) model: 0.513 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1 
Mackay model : 1 
Octanol/air (Koa) model: 0.976 
Atmosheric Oxidation (25 deg C) [AopWin v1.92]:
Structure incompatible with current estimation method!
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 89.71
Log Koc: 1.953 
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: -2.40 (estimated)
Volatilization from Water:
Henry LC: 4.66E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.059E+013 hours (4.412E+011 days)
Half-Life from Model Lake : 1.155E+014 hours (4.813E+012 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 6.13e-006 494 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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