ChemSpider 2D Image | Ethyl 1,5,6,7-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate | C8H12N4O2

Ethyl 1,5,6,7-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

  • Molecular FormulaC8H12N4O2
  • Average mass196.206 Da
  • Monoisotopic mass196.096024 Da
  • ChemSpider ID8573217

More details:

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

1,2,4-Triazolo[4,3-a]pyrimidine-3-carboxylic acid, 1,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
1,2,4-triazolo[4,3-a]pyrimidine-3-carboxylic acid, 5,6,7,8-tetrahydro-, ethyl ester
1,5,6,7-Tétrahydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1,5,6,7-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
ethyl 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
Ethyl-1,5,6,7-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
154641-11-9 [RN]
Ethyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
Ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
KS-7363
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 272.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 118.7±22.6 °C
    Index of Refraction: 1.672
    Molar Refractivity: 49.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.08
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.90
    ACD/LogD (pH 7.4): 0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.90
    Polar Surface Area: 66 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 132.2±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-008  (Modified Grain method)
    Subcooled liquid VP: 2.81E-006 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):  1.391e+005
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -9.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9058  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5812
   Biowin6 (MITI Non-Linear Model):   0.6144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5943
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 8.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.000199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9076 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280
      Log Koc:  2.447 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+008  hours   (4.213E+006 days)
    Half-Life from Model Lake : 1.103E+009  hours   (4.597E+007 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       0.000262        3.06         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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