Found 3813 results

Search term: MF = 'C_{15}H_{13}FN_{4}O'
ChemSpider 2D Image | 6-Amino-3-ethyl-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C15H13FN4O

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

  • Molecular FormulaC15H13FN4O
  • Average mass284.288 Da
  • Monoisotopic mass284.107330 Da
  • ChemSpider ID2224701

More details:

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

6-Amino-3-ethyl-4-(2-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-éthyl-4-(2-fluorophényl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-3-ethyl-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-ethyl-4-(2-fluorophenyl)-1,4-dihydro-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-3-ethyl-4-(2-fluorophenyl)-2,4-dihydro- [ACD/Index Name]
381675-51-0 [RN]
6-amino-3-ethyl-4-(2-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-3-ethyl-4-(2-fluoro-phenyl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-ethyl-4-(2-fluorophenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PASHMSOJFCCLGH-UHFFFAOYSA-N

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

A2312/0097522 [DBID]
AM-807/14487055 [DBID]
BAS 07414475 [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: 509.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.6±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 73.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.55
    ACD/KOC (pH 5.5): 868.68
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.58
    ACD/KOC (pH 7.4): 868.98
    Polar Surface Area: 88 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 203.3±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-007 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):  2239
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5123 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 :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5043
   Biowin2 (Non-Linear Model)     :   0.0829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8982  (months      )
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1517
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5269
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5404 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 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): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3762
      Log Koc:  3.575 

 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 = 0.718 (BCF = 5.227)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.974E+008  hours   (3.739E+007 days)
    Half-Life from Model Lake :  9.79E+009  hours   (4.079E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       7.33e-005       3.37         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement