ChemSpider 2D Image | 4-[6-Amino-5-cyano-3-(4-isobutylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl 4-morpholinecarboxylate | C28H29N5O4

4-[6-Amino-5-cyano-3-(4-isobutylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl 4-morpholinecarboxylate

  • Molecular FormulaC28H29N5O4
  • Average mass499.561 Da
  • Monoisotopic mass499.221954 Da
  • ChemSpider ID2516470

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

4-[6-Amino-5-cyan-3-(4-isobutylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-[6-Amino-5-cyano-3-(4-isobutylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-Morpholinecarboxylate de 4-[6-amino-5-cyano-3-(4-isobutylphényl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-[6-amino-5-cyano-2,4-dihydro-3-[4-(2-methylpropyl)phenyl]pyrano[2,3-c]pyrazol-4-yl]phenyl ester [ACD/Index Name]
[4-[6-amino-5-cyano-3-[4-(2-methylpropyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate
4-(6-amino-5-cyano-3-(4-isobutylphenyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl morpholine-4-carboxylate
4-[6-amino-5-cyano-3-(4-isobutylphenyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl 4-morpholinecarboxylate
4-{(4S)-6-amino-5-cyano-3-[4-(2-methylpropyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazol-4-yl}phenyl morpholine-4-carboxylate
4-{6-amino-5-cyano-3-[4-(2-methylpropyl)phenyl]-4H-pyrano[3,2-d]pyrazol-4-yl}phenyl morpholine-4-carboxylate
448909-85-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40675449 [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: 738.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.7±3.0 kJ/mol
    Flash Point: 400.3±32.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 136.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1251.93
    ACD/KOC (pH 5.5): 5738.91
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1251.90
    ACD/KOC (pH 7.4): 5738.78
    Polar Surface Area: 126 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 72.7±5.0 dyne/cm
    Molar Volume: 366.6±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-017  (Modified Grain method)
    Subcooled liquid VP: 1E-013 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):  3.96
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.607 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -18.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9440
   Biowin2 (Non-Linear Model)     :   0.9341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7740  (months      )
   Biowin4 (Primary Survey Model) :   3.2290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4866
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8375
 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):  1.33E-011 Pa (1E-013 mm Hg)
  Log Koa (Koawin est  ): 21.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+005 
       Octanol/air (Koa) model:  1.73E+009 
   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 = 146.6449 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 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    :  1.559E+004
      Log Koc:  4.193 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.008 (BCF = 101.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+017  hours   (4.741E+015 days)
    Half-Life from Model Lake : 1.241E+018  hours   (5.172E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1.19e-006       1.72         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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