Found 850 results

Search term: MF = 'C_{20}H_{19}NO_{7}'
ChemSpider 2D Image | 2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethoxy-4-quinolinecarboxylic acid | C20H19NO7

2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethoxy-4-quinolinecarboxylic acid

  • Molecular FormulaC20H19NO7
  • Average mass385.367 Da
  • Monoisotopic mass385.116150 Da
  • ChemSpider ID12549158

More details:

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

2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethoxy-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-(4-Hydroxy-3-methoxyphenyl)-5,6,7-trimethoxy-4-quinolinecarboxylic acid [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-hydroxy-3-methoxyphenyl)-5,6,7-trimethoxy- [ACD/Index Name]
Acide 2-(4-hydroxy-3-méthoxyphényl)-5,6,7-triméthoxy-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
2-(4-hydroxy-3-methoxyphenyl)-5,6,7-trimethoxyquinoline-4-carboxylic acid
2-(4-Hydroxy-3-methoxy-phenyl)-5,6,7-trimethoxy-quinoline-4-carboxylic acid
2-(4-Hydroxy-3-methoxy-phenyl)-5,6,7-trimethoxy-quinoline-4-carboxylicacid
886631-33-0 [RN]
MFCD07613323

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 299.7±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.09
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 289.0±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 3.36E-011 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):  20.83
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-021  atm-m3/mole
   Group Method:   5.60E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.213E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -19.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3844
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8305
   Biowin6 (MITI Non-Linear Model):   0.5751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0990
 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):  4.48E-009 Pa (3.36E-011 mm Hg)
  Log Koa (Koawin est  ): 21.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  670 
       Octanol/air (Koa) model:  1.93E+009 
   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 = 150.7168 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.416E+004
      Log Koc:  4.734 

 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: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.052E+013  hours   (8.552E+011 days)
    Half-Life from Model Lake : 2.239E+014  hours   (9.329E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.97e-005       1.7          1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement