ChemSpider 2D Image | BASO RED 546 | C28H30N2O3

BASO RED 546

  • Molecular FormulaC28H30N2O3
  • Average mass442.549 Da
  • Monoisotopic mass442.225647 Da
  • ChemSpider ID56148

More details:

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

208-096-8 [EINECS]
3',6'-Bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Bis(diéthylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
3',6'-Bis(diethylamino)-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
3',6'-Bis(diethylamino)-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]
3',6'-Bis(diethylamino)fluoran
3',6'-Bis(diethylamino)spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
3',6'-Bis(diethylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
509-34-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KMK3588HID [DBID]
234141_ALDRICH [DBID]
NSC 43944 [DBID]
NSC43944 [DBID]
UNII:KMK3588HID [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 637.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.1±31.5 °C
    Index of Refraction: 1.653
    Molar Refractivity: 129.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.75
    ACD/LogD (pH 5.5): 5.99
    ACD/BCF (pH 5.5): 16059.97
    ACD/KOC (pH 5.5): 25821.31
    ACD/LogD (pH 7.4): 6.47
    ACD/BCF (pH 7.4): 48743.61
    ACD/KOC (pH 7.4): 78370.25
    Polar Surface Area: 42 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 354.6±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 3.09E-010 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):  0.0002802
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -9.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2485
   Biowin2 (Non-Linear Model)     :   0.0424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5815  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1139
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4666
 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):  4.12E-008 Pa (3.09E-010 mm Hg)
  Log Koa (Koawin est  ): 16.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.8 
       Octanol/air (Koa) model:  3.96E+003 
   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 = 235.4139 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 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    :  3.828E+006
      Log Koc:  6.583 

 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 = 4.406 (BCF = 2.545e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+008  hours   (7.944E+006 days)
    Half-Life from Model Lake :  2.08E+009  hours   (8.667E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.00414         1.09         1000       
   Water     0.934           4.32e+003    1000       
   Soil      43.9            8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


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