ChemSpider 2D Image | Ethyl 5-methyl-7-(2-thienyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate | C12H13N5O2S

Ethyl 5-methyl-7-(2-thienyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC12H13N5O2S
  • Average mass291.329 Da
  • Monoisotopic mass291.079010 Da
  • ChemSpider ID4649784

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

5-Méthyl-7-(2-thiényl)-1,7-dihydrotétrazolo[1,5-a]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-methyl-7-(2-thienyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl 5-methyl-7-(2-thienyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
Ethyl-5-methyl-7-(2-thienyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Tetrazolo[1,5-a]pyrimidine-6-carboxylic acid, 1,7-dihydro-5-methyl-7-(2-thienyl)-, ethyl ester [ACD/Index Name]
tetrazolo[1,5-a]pyrimidine-6-carboxylic acid, 4,7-dihydro-5-methyl-7-(2-thienyl)-, ethyl ester
537002-58-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
ethyl 5-methyl-7-(2-thienyl)-4,7,8-trihydro-1,2,3,4-tetraazolo[1,5-a]pyrimidine-6-carboxylate
ethyl 5-methyl-7-(thiophen-2-yl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0080987 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 392.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.4±30.7 °C
Index of Refraction: 1.751
Molar Refractivity: 76.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.36
ACD/KOC (pH 5.5): 279.43
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.37
ACD/KOC (pH 7.4): 279.55
Polar Surface Area: 107 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 186.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  131.2
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.639E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -12.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7830
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1187
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6216
 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):  4.31E-005 Pa (3.23E-007 mm Hg)
  Log Koa (Koawin est  ): 14.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0697 
       Octanol/air (Koa) model:  57.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5493 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1609
      Log Koc:  3.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.123 (BCF = 13.26)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.112E+010  hours   (1.714E+009 days)
    Half-Life from Model Lake : 4.486E+011  hours   (1.869E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       9.39e-007       1.3          1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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