ChemSpider 2D Image | 2-Amino-3',6'-bis(diethylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-one | C28H32N4O2

2-Amino-3',6'-bis(diethylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-one

  • Molecular FormulaC28H32N4O2
  • Average mass456.579 Da
  • Monoisotopic mass456.252533 Da
  • ChemSpider ID3415063

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

2-Amino-3',6'-bis(diethylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-on [German] [ACD/IUPAC Name]
2-Amino-3',6'-bis(diethylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-one [ACD/IUPAC Name]
2-Amino-3',6'-bis(diéthylamino)spiro[isoindole-1,9'-xanthen]-3(2H)-one [French] [ACD/IUPAC Name]
Spiro[1H-isoindole-1,9'-[9H]xanthen]-3(2H)-one, 2-amino-3',6'-bis(diethylamino)- [ACD/Index Name]
2-amino-12,15-bis(diethylamino)spiro[isoindoline-3,9'-xanthene]-1-one
2-AMINO-3',6'-BIS(DIETHYLAMINO)-2,3-DIHYDROSPIRO[ISOINDOLE-1,9'-XANTHENE]-3-ONE
2-amino-3',6'-bis(diethylamino)-spiro[1H-isoindole-1,9'-[9H]xanthen]-3(2H)-one
2-AMINO-3',6'-BIS(DIETHYLAMINO)SPIRO[ISOINDOLE-1,9'-XANTHENE]-3-ONE
2-amino-3',6'-bis(diethylamino)spiro[isoindoline-1,9'-xanthen]-3-one
2-amino-3′,6′-bis(diethylamino)spiro[isoindoline-1,9′-xanthen]-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

83684_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 643.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.8±34.3 °C
Index of Refraction: 1.680
Molar Refractivity: 135.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 520.55
ACD/KOC (pH 5.5): 1514.08
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5600.25
ACD/KOC (pH 7.4): 16289.08
Polar Surface Area: 62 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 358.3±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.17E-011 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):  0.0007245
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.375E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -15.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0676
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5367  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6385
 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):  5.56E-009 Pa (4.17E-011 mm Hg)
  Log Koa (Koawin est  ): 21.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  540 
       Octanol/air (Koa) model:  1.74E+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 = 250.4139 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  6.314E+006
      Log Koc:  6.800 

 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 = 3.954 (BCF = 8991)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.31E+014  hours   (1.379E+013 days)
    Half-Life from Model Lake : 3.611E+015  hours   (1.504E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       1.53e-007       1.03         1000       
   Water     1.15            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.7            3.89e+004    0          
     Persistence Time: 1.31e+004 hr




                    

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