ChemSpider 2D Image | 4-[1-(3,6-Dihydro-1(2H)-pyrazinyl)-1-hydroxyethyl]-7-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | C20H19F3N6O

4-[1-(3,6-Dihydro-1(2H)-pyrazinyl)-1-hydroxyethyl]-7-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

  • Molecular FormulaC20H19F3N6O
  • Average mass416.400 Da
  • Monoisotopic mass416.157257 Da
  • ChemSpider ID170406

More details:

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

4-[1-(3,6-Dihydro-1(2H)-pyrazinyl)-1-hydroxyethyl]-7-[3-(trifluormethyl)phenyl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-3-carbonitril [German] [ACD/IUPAC Name]
4-[1-(3,6-Dihydro-1(2H)-pyrazinyl)-1-hydroxyethyl]-7-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile [ACD/IUPAC Name]
4-[1-(3,6-Dihydro-1(2H)-pyrazinyl)-1-hydroxyéthyl]-7-[3-(trifluorométhyl)phényl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carbonitrile, 4-[1-(3,6-dihydro-1(2H)-pyrazinyl)-1-hydroxyethyl]-4,5-dihydro-7-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
115955-20-9 [RN]
CL 286,527
PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE,4,5-DIHYDRO-4-[2-(1-PIPERAZINYL)ACETYL]-7-[3-(TRIFLUOROMETHYL)PHENYL]-

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

CL 286527 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.7±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 105.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.51
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 61.73
Polar Surface Area: 81 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 294.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-010 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):  26.59
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1187.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -12.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2586
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9619  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1779  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3659
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7187
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 14.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  67.5 
   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 = 129.2350 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  3849
      Log Koc:  3.585 

 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 = 0.828 (BCF = 6.726)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+011  hours   (5.857E+009 days)
    Half-Life from Model Lake : 1.533E+012  hours   (6.389E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.000402        0.155        1000       
   Water     24.4            4.32e+003    1000       
   Soil      75.5            8.64e+003    1000       
   Sediment  0.0966          3.89e+004    0          
     Persistence Time: 2.76e+003 hr

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