4-Phenyl-1,2,4-triazolidine-3,5-dione C8H7N3O2 structure

C8H7N3O2 structure
Molecular Formula C8H7N3O2
Average mass 177.160 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 44.2±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 52.6±3.0 dyne/cm
Molar Volume 129.0±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.89
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 129.0±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) = -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 423.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 176.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.91E-008 (Modified Grain method)
 Subcooled liquid VP: 2.23E-006 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): 2933
 log Kow used: -0.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4173.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Hydrazines
 Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.09E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.697E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.03 (KowWin est)
 Log Kaw used: -8.898 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.868
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7913
 Biowin2 (Non-Linear Model) : 0.9082
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8297 (weeks )
 Biowin4 (Primary Survey Model) : 3.5970 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1468
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 0.000297 Pa (2.23E-006 mm Hg)
 Log Koa (Koawin est ): 8.868
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0101 
 Octanol/air (Koa) model: 0.000181 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.267 
 Mackay model : 0.447 
 Octanol/air (Koa) model: 0.0143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.4165 E-12 cm3/molecule-sec
 Half-Life = 0.742 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.903 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 22.15
 Log Koc: 1.345 

 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: -0.03 (estimated)

 Volatilization from Water:
 Henry LC: 3.09E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.522E+007 hours (1.051E+006 days)
 Half-Life from Model Lake : 2.751E+008 hours (1.146E+007 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 0.00107 17.8 1000 
 Water 38.5 360 1000 
 Soil 61.4 720 1000 
 Sediment 0.0711 3.24e+003 0 
 Persistence Time: 582 hr




 

Click to predict properties on the Chemicalize site