ChemSpider 2D Image | 6-Amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C23H22N4O4

6-Amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC23H22N4O4
  • Average mass418.445 Da
  • Monoisotopic mass418.164093 Da
  • ChemSpider ID2112468

More details:

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

6-Amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-méthyl-1-phényl-4-(3,4,5-triméthoxyphényl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(4S)-6-amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
170030-57-6 [RN]
6-Amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxy-phenyl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-methyl-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1938/0081504 [DBID]
AK-778/36934030 [DBID]
BAS 00517581 [DBID]
ChemDiv1_003124 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.5±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 114.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.55
    ACD/KOC (pH 5.5): 963.60
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.68
    ACD/KOC (pH 7.4): 964.84
    Polar Surface Area: 105 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 320.1±7.0 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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.9609
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.231E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -17.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2005
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8321  (months      )
   Biowin4 (Primary Survey Model) :   3.2396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0701
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0320
 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):  5.93E-009 Pa (4.45E-011 mm Hg)
  Log Koa (Koawin est  ): 21.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  506 
       Octanol/air (Koa) model:  4.52E+008 
   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 = 306.3591 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.138 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.391E+005
      Log Koc:  5.643 

 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 = 2.122 (BCF = 132.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+016  hours   (8.198E+014 days)
    Half-Life from Model Lake : 2.146E+017  hours   (8.943E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1.05e-008       0.838        1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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