ChemSpider 2D Image | MFCD00832072 | C9H13N3O3S2

MFCD00832072

  • Molecular FormulaC9H13N3O3S2
  • Average mass275.348 Da
  • Monoisotopic mass275.039825 Da
  • ChemSpider ID2011241

More details:






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

ethyl 2-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)acetate
Ethyl N-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}glycinate [ACD/IUPAC Name]
Ethyl-N-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl]-, ethyl ester [ACD/Index Name]
MFCD00832072
N-{2-[(5-Méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]acétyl}glycinate d'éthyle [French] [ACD/IUPAC Name]
(2-(5-ME-(1,3,4)THIADIAZOL-2-YLSULFANYL)-ACETYLAMINO)-ACETIC ACID ETHYL ESTER
ethyl 2-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}acetate
https://mcule.com/MCULE-4087357523

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

ZINC04336720 [DBID]

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: 1.571
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.89
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.89
Polar Surface Area: 135 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 202.6±5.0 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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  1239
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5107e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.743E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0555
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5535
   Biowin6 (MITI Non-Linear Model):   0.3832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0667
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 13.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6487 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.48
      Log Koc:  1.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.253E+011  hours   (3.855E+010 days)
    Half-Life from Model Lake : 1.009E+013  hours   (4.206E+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       1.03e-007       17.5         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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