ChemSpider 2D Image | 2-Methoxyethyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate | C23H27NO7

2-Methoxyethyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

  • Molecular FormulaC23H27NO7
  • Average mass429.463 Da
  • Monoisotopic mass429.178741 Da
  • ChemSpider ID2408407

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

2-Amino-4-[4-(méthoxycarbonyl)phényl]-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-Methoxyethyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
2-methoxyethyl 2-amino-4-(4-(methoxycarbonyl)phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
2-methoxyethyl 2-amino-4-(4-methoxycarbonylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
2-methoxyethyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-4H-6,7 ,8-trihydrochromene-3-carboxylate
2-methoxyethyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylate
2-METHOXYETHYL-2-AMINO-4-[4-(METHOXYCARBONYL)PHENYL]-7,7-DIMETHYL-5-OXO-5,6,7,8-TETRAHYDRO-4H-CHROMENE-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13104093 [DBID]
BAS 07417536 [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: 600.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 219.9±27.8 °C
    Index of Refraction: 1.577
    Molar Refractivity: 111.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 36.82
    ACD/KOC (pH 5.5): 454.11
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.45
    ACD/KOC (pH 7.4): 474.23
    Polar Surface Area: 114 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 335.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  20.22
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.602E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1879
   Biowin2 (Non-Linear Model)     :   0.1340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0774  (months      )
   Biowin4 (Primary Survey Model) :   3.3237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9712
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 17.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  9.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3264 E-12 cm3/molecule-sec
      Half-Life =     0.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  282.4
      Log Koc:  2.451 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.203E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.665  days   
  Kb Half-Life at pH 7:       1.825  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.100 (BCF = 12.6)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.922E+013  hours   (3.717E+012 days)
    Half-Life from Model Lake : 9.733E+014  hours   (4.055E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       9.73e-009       19.3         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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