ChemSpider 2D Image | 6-Amino-4-[5-(4-chlorophenyl)-2-furyl]-3-(2-methyl-2-propanyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C21H19ClN4O2

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

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID2408193

More details:

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

6-Amino-4-[5-(4-chlorophenyl)-2-furyl]-3-(2-methyl-2-propanyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-[5-(4-chlorophényl)-2-furyl]-3-(2-méthyl-2-propanyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-4-[5-(4-chlorphenyl)-2-furyl]-3-(2-methyl-2-propanyl)-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-(1,1-dimethylethyl)-2,4-dihydro- [ACD/Index Name]
(4R)-6-amino-3-tert-butyl-4-[5-(4-chlorophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
674800-50-1 [RN]
6-amino-3-tert-butyl-4-[5-(4-chlorophenyl)-2-furyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-tert-butyl-4-[5-(4-chlorophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
AC1MKF1S
AGN-PC-0JZ9Q3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/42005998 [DBID]
BAS 07415240 [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: 617.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.2±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3166.12
    ACD/KOC (pH 5.5): 11148.56
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3167.46
    ACD/KOC (pH 7.4): 11153.26
    Polar Surface Area: 101 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 70.1±5.0 dyne/cm
    Molar Volume: 283.4±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-013  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  3.949
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.25 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 :   9.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8406
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0478
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4378
 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):  3.03E-008 Pa (2.27E-010 mm Hg)
  Log Koa (Koawin est  ): 15.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.1 
       Octanol/air (Koa) model:  1.24E+003 
   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 = 133.3722 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 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    :  1.721E+005
      Log Koc:  5.236 

 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 = 2.604 (BCF = 401.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+010  hours   (5.135E+008 days)
    Half-Life from Model Lake : 1.344E+011  hours   (5.602E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000959        1.89         1000       
   Water     3.9             4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.54            3.89e+004    0          
     Persistence Time: 8.04e+003 hr

    Click to predict properties on the Chemicalize site


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