ChemSpider 2D Image | DAR-2 | C28H32N4O3

DAR-2

  • Molecular FormulaC28H32N4O3
  • Average mass472.579 Da
  • Monoisotopic mass472.247437 Da
  • ChemSpider ID17339191

More details:

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

261351-45-5 [RN]
5,6-Diamino-3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
5,6-Diamino-3',6'-bis(diethylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
5,6-Diamino-3',6'-bis(diéthylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
5,6-Diamino-N,N,N',N'-tetraethylrhodamine
5,6-Diamino-rhodamine B
DAR-2
MFCD08276989
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 5,6-diamino-3',6'-bis(diethylamino)- [ACD/Index Name]
5,6-diamino-3',6'-bis(diethylamino)spiro[2-benzofuran-1,9'-xanthen]-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

08715_FLUKA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 399.3±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 1857.36
ACD/KOC (pH 5.5): 5727.75
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4949.75
ACD/KOC (pH 7.4): 15264.08
Polar Surface Area: 94 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 360.6±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-012 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):  0.003062
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2493e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.427E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -16.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2333
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2453  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5258  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3072
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8314
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 21.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  1.15E+009 
   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    :  1.025E+007
      Log Koc:  7.011 

 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 = 3.298 (BCF = 1985)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+015  hours   (6.572E+013 days)
    Half-Life from Model Lake : 1.721E+016  hours   (7.169E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       1.14e-006       1.09         1000       
   Water     2.56            4.32e+003    1000       
   Soil      78.6            8.64e+003    1000       
   Sediment  18.8            3.89e+004    0          
     Persistence Time: 1e+004 hr

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