ChemSpider 2D Image | metiamide | C9H16N4S2

metiamide

  • Molecular FormulaC9H16N4S2
  • Average mass244.380 Da
  • Monoisotopic mass244.081635 Da
  • ChemSpider ID1265996

More details:






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

1-Methyl-3-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Methyl-3-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)thiourea [ACD/IUPAC Name]
1-Méthyl-3-(2-{[(4-méthyl-1H-imidazol-5-yl)méthyl]sulfanyl}éthyl)thiourée [French] [ACD/IUPAC Name]
3455
34839-70-8 [RN]
3K7670861M
metiamida [Spanish] [INN]
métiamide [French] [INN]
metiamidum [Latin] [INN]
More...

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

AE-641/30115027 [DBID]
C07449 [DBID]
D05004 [DBID]
NSC 307755 [DBID]
NSC307755 [DBID]
SKF 92058 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099999
    • Bio Activity:

      GPCR/G protein MedChem Express HY-15540
      GPCR/G protein; MedChem Express HY-15540
      Histamine Receptor MedChem Express HY-15540
      Metiamide is a histamine H2-receptor antagonist developed from another H2 antagonist, burimamide. MedChem Express
      Metiamide is a histamine H2-receptor antagonist developed from another H2 antagonist, burimamide.; IC50 Value: 0.92 uM (Ki with glycolaldehyde as the varied substrate for E3); Target: H2 receptor; Metiamide is an intermediate compound in the development of the successful anti-ulcer drug cimetidine. MedChem Express HY-15540
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.8±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.30
Polar Surface Area: 110 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 196.2±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) =  0.52
    Log Kow (Exper. database match) =  0.50
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  9.683e+004
       log Kow used: 0.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  900.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.084E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (exp database)
  Log Kaw used:  -10.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8960
   Biowin2 (Non-Linear Model)     :   0.9431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2050
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2339
 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):  7.23E-005 Pa (5.42E-007 mm Hg)
  Log Koa (Koawin est  ): 11.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.0283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.6 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7962 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.7
      Log Koc:  2.158 

 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: 0.50 (expkow database)

 Volatilization from Water:
    Henry LC:  6.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+009  hours   (5.692E+007 days)
    Half-Life from Model Lake :  1.49E+010  hours   (6.209E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.75e-005       1.22         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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