ChemSpider 2D Image | 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine | C6H7F3N4

3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

  • Molecular FormulaC6H7F3N4
  • Average mass192.142 Da
  • Monoisotopic mass192.062286 Da
  • ChemSpider ID8351994

More details:

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

1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)- [ACD/Index Name]
3-(Trifluormethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin [German] [ACD/IUPAC Name]
3-(Trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine [ACD/IUPAC Name]
3-(Trifluorométhyl)-5,6,7,8-tétrahydro[1,2,4]triazolo[4,3-a]pyrazine [French] [ACD/IUPAC Name]
3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
762240-92-6 [RN]
T56 AN CNN GM&TJ BXFFF [WLN]
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;Lisinopril
[486460-21-3] [RN]
3-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

486460-21-3, 762240-92-6 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 266.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.4±3.0 kJ/mol
    Flash Point: 114.8±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 38.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.16
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.63
    Polar Surface Area: 43 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 111.1±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0157  (Modified Grain method)
    Subcooled liquid VP: 0.0434 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):  6.926e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4667e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -5.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2895
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2097
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7660
 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):  5.79 Pa (0.0434 mm Hg)
  Log Koa (Koawin est  ): 5.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-007 
       Octanol/air (Koa) model:  1.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-005 
       Mackay model           :  4.15E-005 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6190 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4096
      Log Koc:  3.612 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+004  hours   (1087 days)
    Half-Life from Model Lake : 2.848E+005  hours   (1.187E+004 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       0.306           12.4         1000       
   Water     48.6            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  0.0939          8.1e+003     0          
     Persistence Time: 795 hr

    Click to predict properties on the Chemicalize site


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