2,5-bis(4-pyridyl)-1,3,4-thiadiazole C12H8N4S structure

C12H8N4S structure
Molecular Formula C12H8N4S
Average mass 240.284 Da
Density 1.3±0.1 g/cm3
Boiling Point 475.9±55.0 °C at 760 mmHg
Flash Point 238.6±21.9 °C
Molar Refractivity 66.2±0.3 cm3
Polarizability 26.2±0.5 10-24cm3
Surface Tension 63.0±3.0 dyne/cm
Molar Volume 182.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 238.6±21.9 °C
Index of Refraction: 1.646
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.62
ACD/KOC (pH 5.5): 225.66
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.62
ACD/KOC (pH 7.4): 225.70
Polar Surface Area: 80 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 182.4±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) = 0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 436.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 183.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.34E-008 (Modified Grain method)
 Subcooled liquid VP: 1.04E-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): 666.6
 log Kow used: 0.34 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3072.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.34 (KowWin est)
 Log Kaw used: -12.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.533
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3240
 Biowin2 (Non-Linear Model) : 0.0246
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2398 (months )
 Biowin4 (Primary Survey Model) : 3.4636 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0039
 Biowin6 (MITI Non-Linear Model): 0.0125
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3548
 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): 0.000139 Pa (1.04E-006 mm Hg)
 Log Koa (Koawin est ): 12.533
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0216 
 Octanol/air (Koa) model: 0.838 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.439 
 Mackay model : 0.634 
 Octanol/air (Koa) model: 0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9856 E-12 cm3/molecule-sec
 Half-Life = 5.387 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 64.643 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.388E+004
 Log Koc: 4.142 

 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: 0.34 (estimated)

 Volatilization from Water:
 Henry LC: 1.57E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.781E+010 hours (2.409E+009 days)
 Half-Life from Model Lake : 6.306E+011 hours (2.628E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 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 3.67e-007 129 1000 
 Water 47.9 1.44e+003 1000 
 Soil 52 2.88e+003 1000 
 Sediment 0.0952 1.3e+004 0 
 Persistence Time: 1.2e+003 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out