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Search term: 41382-37-0 (Found by approved synonym)
ChemSpider 2D Image | 3',6'-Bis(ethylamino)-2',7'-dimethyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | C26H26N2O3

3',6'-Bis(ethylamino)-2',7'-dimethyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one

  • Molecular FormulaC26H26N2O3
  • Average mass414.496 Da
  • Monoisotopic mass414.194336 Da
  • ChemSpider ID149071

More details:

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

255-345-1 [EINECS]
3',6'-Bis(ethylamino)-2',7'-dimethyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Bis(ethylamino)-2',7'-dimethyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Bis(éthylamino)-2',7'-diméthyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
3',6'-Bis(ethylamino)-2',7'-dimethylspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
41382-37-0 [RN]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-bis(ethylamino)-2',7'-dimethyl-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(ethylamino)-2',7'-dimethyl- [ACD/Index Name]
[41382-37-0] [RN]
3',6'-BIS(ETHYLAMINO)-2',7'-DIMETHYL-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-3-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 617.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.4±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14461.03
ACD/KOC (pH 5.5): 32810.27
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14865.49
ACD/KOC (pH 7.4): 33727.95
Polar Surface Area: 60 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 323.8±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.002898
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.616E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3142
   Biowin2 (Non-Linear Model)     :   0.2824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7335  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3181
 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-008 Pa (3.56E-010 mm Hg)
  Log Koa (Koawin est  ): 18.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.2 
       Octanol/air (Koa) model:  2.53E+005 
   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 = 217.9790 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  1.817E+006
      Log Koc:  6.259 

 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 = 3.649 (BCF = 4460)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+011  hours   (4.686E+009 days)
    Half-Life from Model Lake : 1.227E+012  hours   (5.112E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       5.06e-005       1.18         1000       
   Water     1.71            4.32e+003    1000       
   Soil      67.3            8.64e+003    1000       
   Sediment  31              3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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