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Search term: MF = 'C_{24}H_{19}N_{3}O_{5}'
ChemSpider 2D Image | {4-[(E)-{[4-Oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl]imino}methyl]phenoxy}acetic acid | C24H19N3O5

{4-[(E)-{[4-Oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl]imino}methyl]phenoxy}acetic acid

  • Molecular FormulaC24H19N3O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265647

  • Double-bond stereo - Double-bond stereo

More details:

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{4-[(E)-{[4-Oxo-2-(phenoxymethyl)-3(4H)-chinazolinyl]imino}methyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
{4-[(E)-{[4-Oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl]imino}methyl]phenoxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[4-[(E)-[[4-oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl]imino]methyl]phenoxy]- [ACD/Index Name]
Acide {4-[(E)-{[4-oxo-2-(phénoxyméthyl)-3(4H)-quinazolinyl]imino}méthyl]phénoxy}acétique [French] [ACD/IUPAC Name]
(4-{[(4-oxo-2-(phenoxymethyl)-3(4H)-quinazolinyl)imino]methyl}phenoxy)acetic acid
(E)-2-(4-(((4-oxo-2-(phenoxymethyl)quinazolin-3(4H)-yl)imino)methyl)phenoxy)acetic acid
{4-[(4-Oxo-2-phenoxymethyl-4H-quinazolin-3-ylimino)-methyl]-phenoxy}-acetic acid
2-(4-{(1E)-2-[4-oxo-2-(phenoxymethyl)(3-hydroquinazolin-3-yl)]-2-azavinyl}phenoxy)acetic acid
2-[4-[(E)-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]iminomethyl]phenoxy]acetic acid
380650-93-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/15341142 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 9.67E-012 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):  1.613
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.955E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -16.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0077
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2021
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4415
 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):  1.29E-009 Pa (9.67E-012 mm Hg)
  Log Koa (Koawin est  ): 19.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+003 
       Octanol/air (Koa) model:  1.77E+007 
   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 =  77.2412 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 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    :  3.59E+004
      Log Koc:  4.555 

 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: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.605E+014  hours   (3.585E+013 days)
    Half-Life from Model Lake : 9.387E+015  hours   (3.911E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.85e-006       3.32         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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