ChemSpider 2D Image | Methyl 3-{[(5-phenyl-2H-tetrazol-2-yl)acetyl]amino}-2-thiophenecarboxylate | C15H13N5O3S

Methyl 3-{[(5-phenyl-2H-tetrazol-2-yl)acetyl]amino}-2-thiophenecarboxylate

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID1239246

More details:

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

2-Thiophenecarboxylic acid, 3-[[2-(5-phenyl-2H-tetrazol-2-yl)acetyl]amino]-, methyl ester [ACD/Index Name]
3-{[2-(5-Phényl-2H-tétrazol-2-yl)acétyl]amino}-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[(5-phenyl-2H-tetrazol-2-yl)acetyl]amino}-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-{[(5-phenyl-2H-tetrazol-2-yl)acetyl]amino}-2-thiophencarboxylat [German] [ACD/IUPAC Name]
3-[2-(5-Phenyl-tetrazol-2-yl)-acetylamino]-thiophene-2-carboxylic acid methyl ester
methyl 3-[2-(5-phenyl-1,2,3,4-tetraazol-2-yl)acetylamino]thiophene-2-carboxylate
methyl 3-{[(5-phenyl-2H-tetrazol-2-yl)acetyl]amino}thiophene-2-carboxylate

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

A3553/0150669 [DBID]
ZINC01424519 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 90.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.33
ACD/KOC (pH 5.5): 351.85
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.33
ACD/KOC (pH 7.4): 351.82
Polar Surface Area: 127 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 232.9±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-009 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):  556.8
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9557.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.069E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -13.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0965
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2684
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0634
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  380 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9764 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8530
      Log Koc:  3.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.280 (BCF = 1.903)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.69E+012  hours   (1.538E+011 days)
    Half-Life from Model Lake : 4.026E+013  hours   (1.677E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.53e-006       10.7         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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