ChemSpider 2D Image | MFCD07370095 | C24H19NO6

MFCD07370095

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID8355711

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

[(9-{2-[(Dimethyliminio)(hydroxy)methyl]phenyl}-3-oxo-3H-xanthen-6-yl)oxy]acetat [German] [ACD/IUPAC Name]
[(9-{2-[(Dimethyliminio)(hydroxy)methyl]phenyl}-3-oxo-3H-xanthen-6-yl)oxy]acetate [ACD/IUPAC Name]
[(9-{2-[(Diméthyliminio)(hydroxy)méthyl]phényl}-3-oxo-3H-xanthén-6-yl)oxy]acétate [French] [ACD/IUPAC Name]
[9-(2-Dimethylcarbamoylphenyl)-6-oxo-6H-xanthen-3-yloxy]acetic acid
442151-50-0 [RN]
Methanaminium, N-[[2-[6-(carboxymethoxy)-3-oxo-3H-xanthen-9-yl]phenyl]hydroxymethylene]-N-methyl-, inner salt [ACD/Index Name]
MFCD07370095
O'-(Carboxymethyl)fluoresceinamide
({9-[2-(DIMETHYLCARBAMOYL)PHENYL]-6-OXOXANTHEN-3-YL}OXY)ACETIC ACID
2-((4-Carbamoyl-3'-hydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)oxy)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07294_FLUKA [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 99 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-022  (Modified Grain method)
    Subcooled liquid VP: 6.13E-019 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):  1e+006
       log Kow used: -3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4276 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.580E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.53  (KowWin est)
  Log Kaw used:  -24.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.8524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4724
 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):  8.17E-017 Pa (6.13E-019 mm Hg)
  Log Koa (Koawin est  ): 21.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+010 
       Octanol/air (Koa) model:  6.87E+008 
   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 = 289.1200 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.636 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.375000 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.829 Min
   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    :  516.4
      Log Koc:  2.713 

 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: -3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.642E+023  hours   (1.934E+022 days)
    Half-Life from Model Lake : 5.064E+024  hours   (2.11E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.52e-007       0.0448       1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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