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Search term: MF = 'C_{22}H_{21}N_{5}O_{4}'
ChemSpider 2D Image | 6-Amino-4-(4-ethoxy-3,5-dimethoxyphenyl)-3-(4-pyridinyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C22H21N5O4

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

  • Molecular FormulaC22H21N5O4
  • Average mass419.433 Da
  • Monoisotopic mass419.159363 Da
  • ChemSpider ID2491811

More details:

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

6-Amino-4-(4-ethoxy-3,5-dimethoxyphenyl)-3-(4-pyridinyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(4-ethoxy-3,5-dimethoxyphenyl)-3-(4-pyridinyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(4-éthoxy-3,5-diméthoxyphényl)-3-(4-pyridinyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(4-ethoxy-3,5-dimethoxyphenyl)-2,4-dihydro-3-(4-pyridinyl)- [ACD/Index Name]
6-amino-4-(4-ethoxy-3,5-dimethoxyphenyl)-3-(4-pyridyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
6-amino-4-(4-ethoxy-3,5-dimethoxyphenyl)-3-(pyridin-4-yl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(4-ethoxy-3,5-dimethoxyphenyl)-3-pyridin-4-yl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-(4-ethoxy-3,5-dimethoxy-phenyl)-3-pyridin-4-yl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile

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

A2663/0113504 [DBID]
ChemDiv1_018483 [DBID]
MLS000090379 [DBID]
SMR000024989 [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: 666.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.6±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 10.75
ACD/KOC (pH 5.5): 161.35
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.83
ACD/KOC (pH 7.4): 282.50
Polar Surface Area: 128 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 299.7±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 8.46E-012 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):  1258
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2093.6 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 :   1.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.317E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -18.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4364
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6928  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4069
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4998
 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):  1.13E-009 Pa (8.46E-012 mm Hg)
  Log Koa (Koawin est  ): 19.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  5.11E+006 
   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 = 241.3326 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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    :  3.68E+005
      Log Koc:  5.566 

 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 = 0.209 (BCF = 1.619)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.736E+016  hours   (2.807E+015 days)
    Half-Life from Model Lake : 7.349E+017  hours   (3.062E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.79e-008       1.05         1000       
   Water     44.3            4.32e+003    1000       
   Soil      55.6            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.79e+003 hr

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