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Search term: QAVYRCRPJGELDP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | methyl 2-{[2-(hydroxyimino)acetyl]amino}benzoate | C10H10N2O4

methyl 2-{[2-(hydroxyimino)acetyl]amino}benzoate

  • Molecular FormulaC10H10N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5284910

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E)-2-(Hydroxyimino)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2E)-2-(hydroxyimino)-1-oxoethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(2E)-2-(hydroxyimino)acetyl]amino}benzoate [ACD/IUPAC Name]
methyl 2-{[(2E)-2-(hydroxyimino)ethanoyl]amino}benzoate
methyl 2-{[2-(hydroxyimino)acetyl]amino}benzoate
Methyl-2-{[(2E)-2-(hydroxyimino)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
63016-87-5 [RN]
90%
benzoic acid, 2-[[(2E)-2-(hydroxyimino)-1-oxoethyl]amino], methyl ester
Benzoic acid,2-[[2-(hydroxyimino)acetyl]amino]-, methyl ester
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    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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  367.1
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -11.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0261
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5041
   Biowin6 (MITI Non-Linear Model):   0.4609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1871
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.8E-006 Pa (3.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  25.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6617 E-12 cm3/molecule-sec
      Half-Life =     1.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.96
      Log Koc:  1.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.068 (BCF = 11.68)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.83E+010  hours   (7.624E+008 days)
    Half-Life from Model Lake : 1.996E+011  hours   (8.317E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       2.58e-005       45.3         1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 739 hr

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