ChemSpider 2D Image | 6-Amino-3-isopropyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C19H22N4O4

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

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID2406816

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

6-Amino-3-isopropyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-3-isopropyl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-isopropyl-4-(3,4,5-triméthoxyphényl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-3-(1-methylethyl)-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
371137-70-1 [RN]
6-amino-3-(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)-2H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-AMINO-3-PROPAN-2-YL-4-(3,4,5-TRIMETHOXYPHENYL)-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CARBONITRILE
6-amino-3-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
MFCD03009057 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06899853 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 578.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.4±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 97.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.33
    ACD/KOC (pH 5.5): 409.58
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.33
    ACD/KOC (pH 7.4): 409.70
    Polar Surface Area: 115 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 281.0±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) =  1.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  548.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.68E-012  (Modified Grain method)
        Subcooled liquid VP: 1.6E-009 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):  1176
           log Kow used: 1.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  389.7 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 :   2.59E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.597E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.57  (KowWin est)
      Log Kaw used:  -13.975  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.545
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.6690
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9405  (months      )
       Biowin4 (Primary Survey Model) :   3.4628  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4950
       Biowin6 (MITI Non-Linear Model):   0.1125
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9740
     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):  2.13E-007 Pa (1.6E-009 mm Hg)
      Log Koa (Koawin est  ): 15.545
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  14.1 
           Octanol/air (Koa) model:  861 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 238.2634 E-12 cm3/molecule-sec
          Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.539 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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.609E+004
          Log Koc:  4.416 
    
     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 = 0.509 (BCF = 3.228)
           log Kow used: 1.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.351E+012  hours   (1.813E+011 days)
        Half-Life from Model Lake : 4.746E+013  hours   (1.978E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.90  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       1.99e-006       1.07         1000       
       Water     33.1            1.44e+003    1000       
       Soil      66.9            2.88e+003    1000       
       Sediment  0.0885          1.3e+004     0          
         Persistence Time: 1.54e+003 hr
    
    
    
    
                        

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