ChemSpider 2D Image | 4-[3-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2(1H)-ylidene]-2,5-cyclohexadien-1-one | C20H11F6N3O

4-[3-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2(1H)-ylidene]-2,5-cyclohexadien-1-one

  • Molecular FormulaC20H11F6N3O
  • Average mass423.311 Da
  • Monoisotopic mass423.080627 Da
  • ChemSpider ID9514178

More details:

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

2,5-Cyclohexadien-1-one, 4-[3-phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2(1H)-ylidene]- [ACD/Index Name]
4-[3-Phenyl-5,7-bis(trifluormethyl)pyrazolo[1,5-a]pyrimidin-2(1H)-yliden]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[3-Phenyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2(1H)-ylidene]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[3-Phényl-5,7-bis(trifluorométhyl)pyrazolo[1,5-a]pyrimidin-2(1H)-ylidène]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 366.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.3±30.7 °C
Index of Refraction: 1.584
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 27.35
ACD/KOC (pH 5.5): 101.26
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 89.64
ACD/KOC (pH 7.4): 331.93
Polar Surface Area: 45 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 285.9±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-009  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.0334
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3123 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -6.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3599
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2373  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6709  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6262
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1824
 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):  5.28E-005 Pa (3.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2566 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.245001 E-17 cm3/molecule-sec
      Half-Life =     0.112 Days (at 7E11 mol/cm3)
      Half-Life =      2.685 Hrs
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.99E+006
      Log Koc:  6.476 

 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 = 3.643 (BCF = 4399)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+005  hours   (6622 days)
    Half-Life from Model Lake : 1.734E+006  hours   (7.224E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00591         1.22         1000       
   Water     2.25            4.32e+003    1000       
   Soil      57.6            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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