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Search term: MF = 'C_{20}H_{19}NO_{7}'
ChemSpider 2D Image | Methyl 4,5-dimethoxy-2-{[(1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}benzoate | C20H19NO7

Methyl 4,5-dimethoxy-2-{[(1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}benzoate

  • Molecular FormulaC20H19NO7
  • Average mass385.367 Da
  • Monoisotopic mass385.116150 Da
  • ChemSpider ID4088461

More details:

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

4,5-Diméthoxy-2-{[(1-oxo-3,4-dihydro-1H-isochromén-3-yl)carbonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(3,4-dihydro-1-oxo-1H-2-benzopyran-3-yl)carbonyl]amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 4,5-dimethoxy-2-{[(1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4,5-dimethoxy-2-{[(1-oxo-3,4-dihydro-1H-isochromen-3-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
868154-30-7 [RN]
methyl 4,5-dimethoxy-2-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate
methyl 4,5-dimethoxy-2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
methyl 4,5-dimethoxy-2-[(1-oxoisochroman-3-yl)carbonylamino]benzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 664.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.4±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.15
    ACD/KOC (pH 5.5): 729.49
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.15
    ACD/KOC (pH 7.4): 729.43
    Polar Surface Area: 100 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 288.3±3.0 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-010 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):  141.4
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.729E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4411
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3827  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7775
   Biowin6 (MITI Non-Linear Model):   0.5864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0743
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 15.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  1.24E+003 
   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 =  50.8553 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  198.2
      Log Koc:  2.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.586 (BCF = 3.85)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.086E+012  hours   (2.119E+011 days)
    Half-Life from Model Lake : 5.548E+013  hours   (2.312E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.69e-005       5.05         1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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