ChemSpider 2D Image | 3',6'-Bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid | C25H22N2O5

3',6'-Bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

  • Molecular FormulaC25H22N2O5
  • Average mass430.453 Da
  • Monoisotopic mass430.152863 Da
  • ChemSpider ID3803462

More details:

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

3',6'-Bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carbonsäure [German] [ACD/IUPAC Name]
3',6'-Bis(dimethylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid [ACD/IUPAC Name]
Acide 3',6'-bis(diméthylamino)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylique [French] [ACD/IUPAC Name]
Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylic acid, 3',6'-bis(dimethylamino)-3-oxo- [ACD/Index Name]
12,15-bis(dimethylamino)-3-oxospiro[hydroisobenzofuran-1,9'-xanthene]-5-carboxylic acid
150322-05-7 [RN]
3',6'-Bis(dimethylamino)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid
3',6'-BIS(DIMETHYLAMINO)-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-CARBOXYLIC ACID
5-Carboxytetramethylrhodamine
Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5-carboxylicacid, 3',6'-bis(dimethylamino)-3-oxo-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 694.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.8±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 117.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 69.03
ACD/KOC (pH 5.5): 251.41
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 2.91
ACD/KOC (pH 7.4): 10.60
Polar Surface Area: 79 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 299.9±5.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-014  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.02006
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.352E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -14.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4311
   Biowin2 (Non-Linear Model)     :   0.3722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6961  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8111  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3210
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2096
 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):  4.75E-009 Pa (3.56E-011 mm Hg)
  Log Koa (Koawin est  ): 19.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  632 
       Octanol/air (Koa) model:  5.08E+006 
   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 = 205.5792 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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    :  2.405E+004
      Log Koc:  4.381 

 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: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.899E+013  hours   (1.208E+012 days)
    Half-Life from Model Lake : 3.163E+014  hours   (1.318E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       3.02e-006       1.25         1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

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