ChemSpider 2D Image | DAF-2 | C20H14N2O5

DAF-2

  • Molecular FormulaC20H14N2O5
  • Average mass362.336 Da
  • Monoisotopic mass362.090271 Da
  • ChemSpider ID8841693

More details:

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

205391-01-1 [RN]
5,6-Diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
5,6-Diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
5,6-Diamino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
5,6-Diamino-3',6'-dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
DAF-2
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 5,6-diamino-3',6'-dihydroxy- [ACD/Index Name]
[205391-01-1] [RN]
2-(3,6-dihydroxy-4,5-diamino-9H-xanthen-9-yl)-benzoic acid
4,5-Diaminofluorescein
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

499862 Sigma-Aldrich [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 760.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.7±3.0 kJ/mol
    Flash Point: 413.9±32.9 °C
    Index of Refraction: 1.848
    Molar Refractivity: 95.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.33
    ACD/KOC (pH 5.5): 361.14
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.18
    ACD/KOC (pH 7.4): 359.08
    Polar Surface Area: 128 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 112.4±5.0 dyne/cm
    Molar Volume: 213.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-016  (Modified Grain method)
    Subcooled liquid VP: 2.04E-013 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):  35.84
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.918 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.066E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -21.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4613
   Biowin2 (Non-Linear Model)     :   0.6157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1113  (months      )
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1196
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3059
 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):  2.72E-011 Pa (2.04E-013 mm Hg)
  Log Koa (Koawin est  ): 23.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+005 
       Octanol/air (Koa) model:  4.4E+010 
   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 = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.482E+005
      Log Koc:  5.395 

 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 = 0.772 (BCF = 5.919)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+020  hours   (4.183E+018 days)
    Half-Life from Model Lake : 1.095E+021  hours   (4.564E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       6.74e-010       1.28         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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