ChemSpider 2D Image | 6-Amino-4-[5-(4-chlorophenyl)-2-furyl]-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C19H15ClN4O2

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

  • Molecular FormulaC19H15ClN4O2
  • Average mass366.801 Da
  • Monoisotopic mass366.088348 Da
  • ChemSpider ID2234590

More details:

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

6-Amino-4-[5-(4-chlorophenyl)-2-furyl]-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-[5-(4-chlorophényl)-2-furyl]-3-éthyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-4-[5-(4-chlorphenyl)-2-furyl]-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-[5-(4-chlorophenyl)-2-furanyl]-3-ethyl-2,4-dihydro- [ACD/Index Name]
665001-45-6 [RN]
6-amino-4-[5-(4-chlorophenyl)furan-2-yl]-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
XKTMTBSLRMSWEJ-UHFFFAOYSA-N

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

AM-807/42005975 [DBID]
BAS 07418244 [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: 623.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.7±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1046.96
    ACD/KOC (pH 5.5): 5049.19
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1047.32
    ACD/KOC (pH 7.4): 5050.91
    Polar Surface Area: 101 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 77.4±5.0 dyne/cm
    Molar Volume: 250.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.55E-010 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):  32.56
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.778 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 :   5.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.772E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0926
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9162  (months      )
   Biowin4 (Primary Survey Model) :   3.0713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0885
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0662
 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):  6.07E-008 Pa (4.55E-010 mm Hg)
  Log Koa (Koawin est  ): 15.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.5 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9717 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.548E+004
      Log Koc:  4.878 

 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 = 1.933 (BCF = 85.74)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+010  hours   (8.717E+008 days)
    Half-Life from Model Lake : 2.282E+011  hours   (9.509E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000819        1.88         1000       
   Water     9.43            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.664           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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