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Search term: MF = 'C_{19}H_{19}NO_{8}'
ChemSpider 2D Image | 6-(6,7-Dimethoxy-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-2,3-dimethoxybenzoic acid | C19H19NO8

6-(6,7-Dimethoxy-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-2,3-dimethoxybenzoic acid

  • Molecular FormulaC19H19NO8
  • Average mass389.356 Da
  • Monoisotopic mass389.111053 Da
  • ChemSpider ID3756310

More details:

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

6-(6,7-Dimethoxy-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-2,3-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
6-(6,7-Dimethoxy-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-2,3-dimethoxybenzoic acid [ACD/IUPAC Name]
Acide 6-(6,7-diméthoxy-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-2,3-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 6-(1,4-dihydro-6,7-dimethoxy-4-oxo-2H-3,1-benzoxazin-2-yl)-2,3-dimethoxy- [ACD/Index Name]
374706-19-1 [RN]
6-(6,7-DIMETHOXY-4-OXO-1,2-DIHYDRO-3,1-BENZOXAZIN-2-YL)-2,3-DIMETHOXYBENZOIC ACID
6-(6,7-dimethoxy-4-oxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-2-yl)-2,3-dimethoxybenzoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 625.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 332.1±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.00
    ACD/LogD (pH 7.4): -1.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 292.6±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  38.23
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.930E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -15.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2071
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1994  (months      )
   Biowin4 (Primary Survey Model) :   3.7228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9225
   Biowin6 (MITI Non-Linear Model):   0.7429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0408
 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):  4.91E-008 Pa (3.68E-010 mm Hg)
  Log Koa (Koawin est  ): 18.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.1 
       Octanol/air (Koa) model:  3.45E+005 
   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 = 232.7056 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  333.8
      Log Koc:  2.524 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+014  hours   (1.356E+013 days)
    Half-Life from Model Lake :  3.55E+015  hours   (1.479E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       8.83e-008       1.1          1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

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