ChemSpider 2D Image | 3',6'-Diaminofluoran | C20H14N2O3

3',6'-Diaminofluoran

  • Molecular FormulaC20H14N2O3
  • Average mass330.337 Da
  • Monoisotopic mass330.100433 Da
  • ChemSpider ID107370

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

3',6'-Diamino-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Diamino-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Diamino-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
3',6'-Diaminofluoran
509-72-8 [RN]
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-diamino- [ACD/Index Name]
0-19-00-00342 [Beilstein]
0-19-00-00342 (Beilstein Handbook Reference) [Beilstein]
3',6'-diamino-1-spiro[isobenzofuran-3,9'-xanthene]one
3',6'-DIAMINO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

35PU6E1AOA [DBID]
BRN 0045341 [DBID]
UNII:35PU6E1AOA [DBID]
UNII-35PU6E1AOA [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 317.6±27.8 °C
Index of Refraction: 1.779
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 41.98
ACD/KOC (pH 5.5): 496.61
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.52
ACD/KOC (pH 7.4): 526.72
Polar Surface Area: 88 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 83.7±5.0 dyne/cm
Molar Volume: 219.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  4.837
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.346E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2449
   Biowin2 (Non-Linear Model)     :   0.2908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0692  (months      )
   Biowin4 (Primary Survey Model) :   3.3070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1027
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6582
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  1.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.271E+004
      Log Koc:  4.967 

 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 = 1.207 (BCF = 16.12)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+012  hours   (4.305E+010 days)
    Half-Life from Model Lake : 1.127E+013  hours   (4.696E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       4.44e-006       1.28         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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