ChemSpider 2D Image | Megazol | C6H6N6O2S

Megazol

  • Molecular FormulaC6H6N6O2S
  • Average mass226.216 Da
  • Monoisotopic mass226.027298 Da
  • ChemSpider ID27598

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,4-Thiadiazol-2-amine, 5-(1-methyl-5-nitro-1H-imidazol-2-yl)- [ACD/Index Name]
5-(1-Methyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(1-Methyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(1-Méthyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
Megazol [Wiki]
1,3,4-Thiadiazol-2-amine, 5- (1-methyl-5-nitro-1H-imidazol-2-yl)-
1,3,4-Thiadiazol-2-amine, 5-(1-methyl-5-nitro-1H-imidazol-2-yl)- (9CI)
1,3,4-THIADIAZOL-2-AMINE,5-(1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)-
1,3,4-Thiadiazole, 2-amino-5- (1-methyl-5-nitroimidazol-2-yl)-
1,3,4-Thiadiazole, 2-amino-5-(1-methyl-5-nitroimidazol-2-yl)-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS108754 [DBID]
AIDS-108754 [DBID]
BRN 0619299 [DBID]
CCRIS 2480 [DBID]
CL 64855 [DBID]
NCI60_002137 [DBID]
NSC 265726 [DBID]
NSC265726 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 532.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±27.9 °C
Index of Refraction: 1.922
Molar Refractivity: 53.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.34
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.34
Polar Surface Area: 144 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 108.5±7.0 dyne/cm
Molar Volume: 112.9±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  1989
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0334e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -12.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1011
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2975
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1692
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 12.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0832 E-12 cm3/molecule-sec
      Half-Life =     3.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.37
      Log Koc:  1.056 

 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: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.551E+011  hours   (1.479E+010 days)
    Half-Life from Model Lake : 3.874E+012  hours   (1.614E+011 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       3.71e-007       83.3         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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