ChemSpider 2D Image | 6-Amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C22H19FN4O3

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

  • Molecular FormulaC22H19FN4O3
  • Average mass406.410 Da
  • Monoisotopic mass406.144104 Da
  • ChemSpider ID2580651

More details:

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

6-Amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-(4-éthoxy-3-méthoxyphényl)-4-(4-fluorophényl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-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-ethoxy-3-methoxyphenyl)-4-(4-fluorophenyl)-1,4-dihydro-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-fluorophenyl)-2,4-dihydro- [ACD/Index Name]
6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-3-(4-ethoxy-3-methoxy-phenyl)-4-(4-fluoro-phenyl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-fluorophenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

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

A2685/0114444 [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: 633.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.2±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.82
ACD/KOC (pH 5.5): 1436.61
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.81
ACD/KOC (pH 7.4): 1436.48
Polar Surface Area: 106 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 289.6±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-013  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  75.92
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.509 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 :   2.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -13.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6553
   Biowin2 (Non-Linear Model)     :   0.4456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5869  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6649
 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):  7.69E-009 Pa (5.77E-011 mm Hg)
  Log Koa (Koawin est  ): 16.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  390 
       Octanol/air (Koa) model:  1.12E+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 = 111.7568 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 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    :  1.866E+005
      Log Koc:  5.271 

 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 = 1.382 (BCF = 24.09)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.404E+012  hours   (1.835E+011 days)
    Half-Life from Model Lake : 4.805E+013  hours   (2.002E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       1.85e-005       2.24         1000       
   Water     9.5             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 5.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement