ChemSpider 2D Image | Ethyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate | C17H18N2O4

Ethyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID2068713

More details:






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

4H-Pyran-3-carboxylic acid, 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-, ethyl ester [ACD/Index Name]
6-Amino-5-cyano-4-(4-méthoxyphényl)-2-méthyl-4H-pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
89809-76-7 [RN]
Ethyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-amino-5-cyan-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]
6-Amino-5-cyano-4-(4-methoxy-phenyl)-2-methyl-4H-pyran-3-carboxylic acid ethyl ester
AC1MDGEL
AC1Q32V4
AGN-PC-0JUTPI
ARONIS020503
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01280154 [DBID]
BIM-0047948.P001 [DBID]
CBMicro_047826 [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: 528.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.1±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 83.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.76
    ACD/KOC (pH 5.5): 365.73
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.82
    ACD/KOC (pH 7.4): 366.49
    Polar Surface Area: 95 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 250.6±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) =  1.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  448.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  187.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
        Subcooled liquid VP: 5.31E-007 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):  1288
           log Kow used: 1.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  45266 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.43E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.372E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.92  (KowWin est)
      Log Kaw used:  -9.742  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.662
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0721
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4451  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6001  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4961
       Biowin6 (MITI Non-Linear Model):   0.1535
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4302
     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):  7.08E-005 Pa (5.31E-007 mm Hg)
      Log Koa (Koawin est  ): 11.662
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0424 
           Octanol/air (Koa) model:  0.113 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.605 
           Mackay model           :  0.772 
           Octanol/air (Koa) model:  0.9 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.5046 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.277 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
          Half-Life =     0.154 Days (at 7E11 mol/cm3)
          Half-Life =      3.691 Hrs
       Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  265.6
          Log Koc:  2.424 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.238  years  
      Kb Half-Life at pH 7:     112.381  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.777 (BCF = 5.985)
           log Kow used: 1.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.343E+008  hours   (9.763E+006 days)
        Half-Life from Model Lake : 2.556E+009  hours   (1.065E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.18  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.08  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       0.000136        1.51         1000       
       Water     24.5            900          1000       
       Soil      75.4            1.8e+003     1000       
       Sediment  0.0866          8.1e+003     0          
         Persistence Time: 1.38e+003 hr
    
    
    
    
                        

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