ChemSpider 2D Image | Ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate | C20H23NO4

Ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

  • Molecular FormulaC20H23NO4
  • Average mass341.401 Da
  • Monoisotopic mass341.162720 Da
  • ChemSpider ID2374569

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

2-Amino-7,7-diméthyl-5-oxo-4-phényl-5,6,7,8-tétrahydro-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00572575 [MDL number]
107752-93-2 [RN]
2-amino-5,6,7,8-tetrahydro-5-oxo-4-phenyl-7,7-dimethyl-4H-benzo--pyran-3-ethylcarboxylate
2-AMINO-7,7-DI-ME-5-OXO-4-PH-5,6,7,8-4H-4H-CHROMENE-3-CARBOXYLIC ACID ET ESTER
2-Amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic
2-Amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/32968003 [DBID]
BAS 00866667 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 209.2±26.4 °C
    Index of Refraction: 1.588
    Molar Refractivity: 93.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 125.69
    ACD/KOC (pH 5.5): 1104.01
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.02
    ACD/KOC (pH 7.4): 1115.69
    Polar Surface Area: 79 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 278.5±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) =  3.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.9E-009  (Modified Grain method)
        Subcooled liquid VP: 2.89E-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):  11.29
           log Kow used: 3.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.066 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.80E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.950E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.27  (KowWin est)
      Log Kaw used:  -11.133  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.403
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5311
       Biowin2 (Non-Linear Model)     :   0.6302
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1625  (months      )
       Biowin4 (Primary Survey Model) :   3.2364  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1236
       Biowin6 (MITI Non-Linear Model):   0.0247
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7095
     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):  3.85E-005 Pa (2.89E-007 mm Hg)
      Log Koa (Koawin est  ): 14.403
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0779 
           Octanol/air (Koa) model:  62.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.738 
           Mackay model           :  0.862 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.3940 E-12 cm3/molecule-sec
          Half-Life =     1.447 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.359 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.8 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3256
          Log Koc:  3.513 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.817 (BCF = 65.55)
           log Kow used: 3.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.01E+009  hours   (2.504E+008 days)
        Half-Life from Model Lake : 6.556E+010  hours   (2.732E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.76  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.62  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       4.38e-006       34.7         1000       
       Water     9.72            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.469           1.3e+004     0          
         Persistence Time: 2.77e+003 hr
    
    
    
    
                        

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