tris(1-pyrazolyl)methane C10H10N6 structure Flashcard

C10H10N6 structure
Molecular FormulaC10H10N6
Average mass214.227 Da
Density1.4±0.1 g/cm3
Boiling Point399.6±37.0 °C at 760 mmHg
Flash Point195.5±26.5 °C
Molar Refractivity62.0±0.5 cm3
Polarizability24.6±0.5 10-24cm3
Surface Tension64.3±7.0 dyne/cm
Molar Volume154.6±7.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.4±0.1 g/cm3
Boiling Point: 399.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 195.5±26.5 °C
Index of Refraction: 1.735
Molar Refractivity: 62.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 100.74
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.41
ACD/KOC (pH 7.4): 100.75
Polar Surface Area: 53 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 154.6±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) = 0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 347.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 140.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.01E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000149 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): 1548
 log Kow used: 0.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5409e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.01E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.839E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.08 (KowWin est)
 Log Kaw used: -8.434 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.514
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6456
 Biowin2 (Non-Linear Model) : 0.4917
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7257 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5387 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0981
 Biowin6 (MITI Non-Linear Model): 0.0643
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1886
 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): 0.0199 Pa (0.000149 mm Hg)
 Log Koa (Koawin est ): 8.514
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000151 
 Octanol/air (Koa) model: 8.02E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00542 
 Mackay model : 0.0119 
 Octanol/air (Koa) model: 0.00637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 109.9400 E-12 cm3/molecule-sec
 Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.167 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 90.23
 Log Koc: 1.955 

 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: 0.08 (estimated)

 Volatilization from Water:
 Henry LC: 9.01E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.511E+006 hours (3.963E+005 days)
 Half-Life from Model Lake : 1.038E+008 hours (4.323E+006 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 0.00125 2.33 1000 
 Water 45.7 900 1000 
 Soil 54.2 1.8e+003 1000 
 Sediment 0.0887 8.1e+003 0 
 Persistence Time: 979 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member