ChemSpider 2D Image | Methyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate | C21H23NO6

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

  • Molecular FormulaC21H23NO6
  • Average mass385.410 Da
  • Monoisotopic mass385.152527 Da
  • ChemSpider ID2215908

More details:

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 méthyle [French] [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-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-4-(4-methoxycarbonyl-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic acid methyl ester
329057-46-7 [RN]
methyl 2-amino-4-(4-(methoxycarbonyl)phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
methyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carboxylate
methyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylate
MFCD01879926 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07417535 [DBID]
EU-0082815 [DBID]
TimTec1_001112 [DBID]
UNM000000692901 [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: 564.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 225.7±26.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.85
    ACD/KOC (pH 5.5): 633.73
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.38
    ACD/KOC (pH 7.4): 639.61
    Polar Surface Area: 105 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 53.8±5.0 dyne/cm
    Molar Volume: 297.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  22.14
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.321E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -13.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5562
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1835  (months      )
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2792
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7660
 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):  1.15E-005 Pa (8.62E-008 mm Hg)
  Log Koa (Koawin est  ): 16.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  2.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8685 E-12 cm3/molecule-sec
      Half-Life =     2.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  827.2
      Log Koc:  2.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.807E-002  L/mol-sec
  Kb Half-Life at pH 8:     102.760  days   
  Kb Half-Life at pH 7:       2.813  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.312 (BCF = 20.49)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+012  hours   (5.486E+010 days)
    Half-Life from Model Lake : 1.436E+013  hours   (5.985E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       6.92e-008       66.4         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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