Found 66 results

Search term: MF = 'C_{15}H_{13}ClF_{3}N_{5}'
ChemSpider 2D Image | (4Z)-1-(3-Chlorophenyl)-5-isopropyl-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-imine | C15H13ClF3N5

(4Z)-1-(3-Chlorophenyl)-5-isopropyl-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-imine

  • Molecular FormulaC15H13ClF3N5
  • Average mass355.745 Da
  • Monoisotopic mass355.081146 Da
  • ChemSpider ID4926457

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-1-(3-Chlorophenyl)-5-isopropyl-3-(trifluoromethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-imine [ACD/IUPAC Name]
(4Z)-1-(3-Chlorophényl)-5-isopropyl-3-(trifluorométhyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-imine [French] [ACD/IUPAC Name]
(4Z)-1-(3-Chlorphenyl)-5-isopropyl-3-(trifluormethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-imin [German] [ACD/IUPAC Name]
4H-Pyrazolo[3,4-d]pyrimidin-4-imine, 1-(3-chlorophenyl)-1,5-dihydro-5-(1-methylethyl)-3-(trifluoromethyl)-, (4Z)- [ACD/Index Name]
1-(3-Chloro-phenyl)-5-isopropyl-3-trifluoromethyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-ylideneamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 447.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.6±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.53
ACD/KOC (pH 5.5): 1072.06
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.55
ACD/KOC (pH 7.4): 1081.08
Polar Surface Area: 57 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 238.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.22E-006 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):  30.03
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1247
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6934  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2924
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2335
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8014 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.736E+005
      Log Koc:  5.240 

 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 = 1.356 (BCF = 22.67)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+009  hours   (2.447E+008 days)
    Half-Life from Model Lake : 6.408E+010  hours   (2.67E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       7.09e-007       3.43         1000       
   Water     9.86            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  0.127           3.89e+004    0          
     Persistence Time: 5.36e+003 hr

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