Found 466 results

Search term: MF = 'C_{25}H_{23}FN_{4}O'
ChemSpider 2D Image | 6-Amino-3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C25H23FN4O

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

  • Molecular FormulaC25H23FN4O
  • Average mass414.475 Da
  • Monoisotopic mass414.185577 Da
  • ChemSpider ID3551198

More details:

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

6-Amino-3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-(4-cyclohexylphényl)-4-(2-fluorophényl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-3-(4-cyclohexylphenyl)-4-(2-fluorphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-2,4-dihydro- [ACD/Index Name]
664970-01-8 [RN]
6-amino-3-(4-cyclohexylphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
AC1N8PD6
HAWFXLFSQCIIGW-UHFFFAOYSA-N
MCULE-3138437572
MolPort-002-817-420

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

AJ-292/41942777 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 640.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.3±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 114.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6535.92
    ACD/KOC (pH 5.5): 18731.54
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6535.41
    ACD/KOC (pH 7.4): 18730.08
    Polar Surface Area: 88 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 68.7±5.0 dyne/cm
    Molar Volume: 308.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.21E-011 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):  0.3474
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.335 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 :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.331E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4423
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6105  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0585
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3349
 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):  2.95E-009 Pa (2.21E-011 mm Hg)
  Log Koa (Koawin est  ): 16.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  1.24E+004 
   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 =  86.5156 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.715E+006
      Log Koc:  6.234 

 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 = 3.446 (BCF = 2792)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+010  hours   (4.282E+008 days)
    Half-Life from Model Lake : 1.121E+011  hours   (4.671E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00669         2.88         1000       
   Water     2.53            4.32e+003    1000       
   Soil      69.9            8.64e+003    1000       
   Sediment  27.5            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

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