N,N’-Thiocarbonyldiimidazole C7H6N4S structure

C7H6N4S structure
Molecular Formula C7H6N4S
Average mass 178.214 Da
Density 1.4±0.1 g/cm3
Boiling Point 390.8±25.0 °C at 760 mmHg
Flash Point 190.1±23.2 °C
Molar Refractivity 51.0±0.5 cm3
Polarizability 20.2±0.5 10-24cm3
Surface Tension 57.2±7.0 dyne/cm
Molar Volume 127.9±7.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-01833]
    • Safety:

      20/21/22 Novochemy
      [NC-01833]
      20/21/36/37/39 Novochemy
      [NC-01833]
      22-36/37/38 Alfa Aesar B22008
      26-36/37 Alfa Aesar B22008
      26-37-60 Alfa Aesar B22008
      36/37/38 Alfa Aesar B22008
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22008
      GHS07; GHS09 Novochemy
      [NC-01833]
      H304; H332 Novochemy
      [NC-01833]
      H315-H319-H335 Alfa Aesar B22008
      Harmful/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 64552, 7H67-1-X2
      IRRITANT, STORED UNDER ARGON Matrix Scientific 072909
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22008
      P332+P313; P305+P351+P338 Novochemy
      [NC-01833]
      R22 Novochemy
      [NC-01833]
      Warning Alfa Aesar B22008
      Warning Novochemy
      [NC-01833]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B22008
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.1±23.2 °C
Index of Refraction: 1.730
Molar Refractivity: 51.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.54
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.55
Polar Surface Area: 68 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 127.9±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) = -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 354.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 127.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.88E-006 (Modified Grain method)
 Subcooled liquid VP: 0.000103 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): 2.449e+004
 log Kow used: -1.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.8991e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.58E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.460E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.11 (KowWin est)
 Log Kaw used: -5.642 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.532
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6627
 Biowin2 (Non-Linear Model) : 0.6173
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8053 (weeks )
 Biowin4 (Primary Survey Model) : 3.5906 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2313
 Biowin6 (MITI Non-Linear Model): 0.1303
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2635
 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): 0.0137 Pa (0.000103 mm Hg)
 Log Koa (Koawin est ): 4.532
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000218 
 Octanol/air (Koa) model: 8.36E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00783 
 Mackay model : 0.0172 
 Octanol/air (Koa) model: 6.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 72.0000 E-12 cm3/molecule-sec
 Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.783 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -1.11 (estimated)

 Volatilization from Water:
 Henry LC: 5.58E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.401E+004 hours (583.7 days)
 Half-Life from Model Lake : 1.529E+005 hours (6372 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 0.365 3.57 1000 
 Water 45.5 360 1000 
 Soil 54 720 1000 
 Sediment 0.0834 3.24e+003 0 
 Persistence Time: 385 hr




 

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