Found 531 results

Search term: MF = 'C_{15}H_{11}F_{3}N_{4}O_{2}'
ChemSpider 2D Image | 6-Amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C15H11F3N4O2

6-Amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC15H11F3N4O2
  • Average mass336.269 Da
  • Monoisotopic mass336.083405 Da
  • ChemSpider ID2034702

More details:

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

6-Amino-4-(4-methoxyphenyl)-3-(trifluormethyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(4-méthoxyphényl)-3-(trifluorométhyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-4-(4-methoxyphenyl)-3-(trifluoromethyl)- [ACD/Index Name]
(4R)-6-Amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
146197-63-9 [RN]
6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (en)
AB00099008-01
AC1MBNTA
AGN-PC-0JXF6B
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.3±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.09
ACD/KOC (pH 5.5): 675.72
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 54.76
ACD/KOC (pH 7.4): 586.52
Polar Surface Area: 97 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 219.8±5.0 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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  1754
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -13.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2828
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8267
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 15.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2070 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.892E+004
      Log Koc:  4.461 

 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 = 0.538 (BCF = 3.455)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+012  hours   (6.005E+010 days)
    Half-Life from Model Lake : 1.572E+013  hours   (6.551E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       6.53e-009       6.13         1000       
   Water     34.4            4.32e+003    1000       
   Soil      65.5            8.64e+003    1000       
   Sediment  0.0965          3.89e+004    0          
     Persistence Time: 2.21e+003 hr

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