ChemSpider 2D Image | ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID | C18H13N3O4

({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID

  • Molecular FormulaC18H13N3O4
  • Average mass335.314 Da
  • Monoisotopic mass335.090607 Da
  • ChemSpider ID10015460

  • Double-bond stereo - Double-bond stereo

More details:

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

({(E)-[(2Z)-2-(2-Oxo-2,7-dihydro-3H-indol-3-yliden)-2,7-dihydro-3H-indol-3-yliden]amino}oxy)essigsäure [German] [ACD/IUPAC Name]
({(E)-[(2Z)-2-(2-Oxo-2,7-dihydro-3H-indol-3-ylidene)-2,7-dihydro-3H-indol-3-ylidene]amino}oxy)acetic acid [ACD/IUPAC Name]
({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID
Acetic acid, 2-[[[(2Z,3E)-2-(2,7-dihydro-2-oxo-3H-indol-3-ylidene)-2,7-dihydro-3H-indol-3-ylidene]amino]oxy]- [ACD/Index Name]
Acide ({(E)-[(2Z)-2-(2-oxo-2,7-dihydro-3H-indol-3-ylidène)-2,7-dihydro-3H-indol-3-ylidène]amino}oxy)acétique [French] [ACD/IUPAC Name]
({[(3E)-2-[(3Z)-2-oxo-7H-indol-3-ylidene]-7H-indol-3-ylidene]amino}oxy)acetic acid
2-({[(3E)-2-(2-oxo-3,7-dihydro-2H-indol-3-ylidene)-3,7-dihydro-2H-indol-3-ylidene]amino}oxy)acetic acid
2-({[(3E)-2-[(3Z)-2-oxo-3,7-dihydro-2H-indol-3-ylidene]-3,7-dihydro-2H-indol-3-ylidene]amino}oxy)acetic acid
2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-3'-YLIDENE]-AMINOOXY}-ACETATE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 539.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 280.1±32.9 °C
Index of Refraction: 1.733
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 64.5±7.0 dyne/cm
Molar Volume: 220.7±7.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-011  (Modified Grain method)
    Subcooled liquid VP: 4.17E-009 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):  6.637
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6606
   Biowin2 (Non-Linear Model)     :   0.2479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8228  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0217
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3677
 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):  5.56E-007 Pa (4.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.7562 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.396 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.212500 E-17 cm3/molecule-sec
      Half-Life =     0.159 Days (at 7E11 mol/cm3)
      Half-Life =      3.813 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.145E+005
      Log Koc:  5.331 

 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: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+009  hours   (1.584E+008 days)
    Half-Life from Model Lake : 4.147E+010  hours   (1.728E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00151         0.715        1000       
   Water     15.8            360          1000       
   Soil      82              720          1000       
   Sediment  2.19            3.24e+003    0          
     Persistence Time: 787 hr

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