ChemSpider 2D Image | 5-(1,3-Benzodioxol-5-yl)-N-(5-chloro-2-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide | C21H16ClF3N4O4

5-(1,3-Benzodioxol-5-yl)-N-(5-chloro-2-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

  • Molecular FormulaC21H16ClF3N4O4
  • Average mass480.824 Da
  • Monoisotopic mass480.081207 Da
  • ChemSpider ID12551491

More details:

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

5-(1,3-Benzodioxol-5-yl)-N-(5-chlor-2-hydroxyphenyl)-7-(trifluormethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-N-(5-chloro-2-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-N-(5-chloro-2-hydroxyphényl)-7-(trifluorométhyl)-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-2-carboxamide, 5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-7-(trifluoromethyl)- [ACD/Index Name]
[5-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazaperhydroin-2-yl)]-N-(5-chloro-2-hydroxyphenyl)carboxamide
5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-hydroxy-phenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (5-chloro-2-hydroxy-phenyl)-amide

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

Density: 1.7±0.1 g/cm3
Boiling Point: 564.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 108.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.07
ACD/KOC (pH 5.5): 3000.24
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 471.67
ACD/KOC (pH 7.4): 2796.33
Polar Surface Area: 98 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 283.6±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-015  (Modified Grain method)
    Subcooled liquid VP: 9.94E-013 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):  0.09985
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -19.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1718
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1367
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8106
 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):  1.33E-010 Pa (9.94E-013 mm Hg)
  Log Koa (Koawin est  ): 24.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+004 
       Octanol/air (Koa) model:  4.48E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.1019 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.086E+004
      Log Koc:  4.611 

 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 = 2.887 (BCF = 770.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+018  hours   (8.726E+016 days)
    Half-Life from Model Lake : 2.285E+019  hours   (9.52E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       1.62e-009       1.14         1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.57            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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