ChemSpider 2D Image | 6-Amino-3-phenyl-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C20H13F3N4O

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

  • Molecular FormulaC20H13F3N4O
  • Average mass382.339 Da
  • Monoisotopic mass382.104156 Da
  • ChemSpider ID3223902

More details:

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

6-Amino-3-phenyl-4-[2-(trifluormethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-3-phenyl-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-phényl-4-[2-(trifluorométhyl)phényl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-3-phenyl-4-[2-(trifluoromethyl)phenyl]-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-3-phenyl-4-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
6-Amino-3-phenyl-4-(2-trifluoromethyl-phenyl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-phenyl-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

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

A2260/0095155 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 595.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 314.0±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 681.36
ACD/KOC (pH 5.5): 3712.92
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 681.34
ACD/KOC (pH 7.4): 3712.83
Polar Surface Area: 88 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 256.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 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):  31.19
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4378 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 :   4.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8206
   Biowin2 (Non-Linear Model)     :   0.9079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6724  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4693
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 14.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  29.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8172 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.001E+005
      Log Koc:  5.301 

 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 = 1.864 (BCF = 73.14)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+009  hours   (1.109E+008 days)
    Half-Life from Model Lake : 2.904E+010  hours   (1.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000814        4.63         1000       
   Water     5.33            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.361           3.89e+004    0          
     Persistence Time: 7.2e+003 hr

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