ChemSpider 2D Image | 5,7-dimethyl-3-[3-(trifluoromethyl)phenyl]azo-1H-pyrazolo[1,5-a]pyrimidin-2-one | C15H12F3N5O

5,7-dimethyl-3-[3-(trifluoromethyl)phenyl]azo-1H-pyrazolo[1,5-a]pyrimidin-2-one

  • Molecular FormulaC15H12F3N5O
  • Average mass335.284 Da
  • Monoisotopic mass335.099396 Da
  • ChemSpider ID5643488
  • Double-bond stereo - Double-bond stereo


More details:






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

5,7-dimethyl-3-[3-(trifluoromethyl)phenyl]azo-1H-pyrazolo[1,5-a]pyrimidin-2-one
5,7-Dimethyl-3-{(E)-[3-(trifluormethyl)phenyl]diazenyl}pyrazolo[1,5-a]pyrimidin-2(1H)-on [German] [ACD/IUPAC Name]
5,7-Dimethyl-3-{(E)-[3-(trifluoromethyl)phenyl]diazenyl}pyrazolo[1,5-a]pyrimidin-2(1H)-one [ACD/IUPAC Name]
5,7-Diméthyl-3-{(E)-[3-(trifluorométhyl)phényl]diazényl}pyrazolo[1,5-a]pyrimidin-2(1H)-one [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-2(1H)-one, 5,7-dimethyl-3-[(E)-2-[3-(trifluoromethyl)phenyl]diazenyl]- [ACD/Index Name]
(E)-5,7-dimethyl-3-((3-(trifluoromethyl)phenyl)diazenyl)pyrazolo[1,5-a]pyrimidin-2-ol
1164512-31-5 [RN]
FQVAFGRKZUFQLS-UHFFFAOYSA-N

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

AO-476/43250143 [DBID]
MLS000325294 [DBID]
SMR000161350 [DBID]
ZINC04666074 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 80.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.41
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 5.29
    ACD/KOC (pH 7.4): 53.59
    Polar Surface Area: 69 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 227.8±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) =  4.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  463.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
        Subcooled liquid VP: 2.21E-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):  0.3505
           log Kow used: 4.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  184.22 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.431E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.57  (KowWin est)
      Log Kaw used:  -7.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.666
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1743
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6449  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0368  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6122
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2217
     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):  2.95E-005 Pa (2.21E-007 mm Hg)
      Log Koa (Koawin est  ): 11.666
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.102 
           Octanol/air (Koa) model:  0.114 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.786 
           Mackay model           :  0.891 
           Octanol/air (Koa) model:  0.901 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  60.9146 E-12 cm3/molecule-sec
          Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.107 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
          Half-Life =     0.873 Days (at 7E11 mol/cm3)
          Half-Life =     20.955 Hrs
       Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.308E+004
          Log Koc:  4.520 
    
     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 = 1.000 (BCF = 10)
           log Kow used: 4.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.47E+005  hours   (2.279E+004 days)
        Half-Life from Model Lake : 5.967E+006  hours   (2.486E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              59.66  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    59.11  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       0.0112          3.51         1000       
       Water     4.22            4.32e+003    1000       
       Soil      88.2            8.64e+003    1000       
       Sediment  7.6             3.89e+004    0          
         Persistence Time: 6.86e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement