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ChemSpider 2D Image | 1-((2-(Dimethylamino)ethyl)amino)-7-methoxy-9H-xanthen-9-one | C18H20N2O3

1-((2-(Dimethylamino)ethyl)amino)-7-methoxy-9H-xanthen-9-one

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID298930

More details:

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

1-((2-(Dimethylamino)ethyl)amino)-7-methoxy-9H-xanthen-9-one
1-{[2-(Dimethylamino)ethyl]amino}-7-methoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1-{[2-(Dimethylamino)ethyl]amino}-7-methoxy-9H-xanthen-9-one [ACD/IUPAC Name]
1-{[2-(Diméthylamino)éthyl]amino}-7-méthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
86456-16-8 [RN]
9H-Xanthen-9-one, 1-[[2-(dimethylamino)ethyl]amino]-7-methoxy- [ACD/Index Name]
[86456-16-8] [RN]
1-{[2-(dimethylamino)ethyl]amino}-7-methoxyxanthen-9-one
MFCD15832953 [MDL number]

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

NCI60_003191 [DBID]
NSC354674 [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: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.2±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 39.18
Polar Surface Area: 51 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 253.8±3.0 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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  1.579
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -12.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4305
   Biowin2 (Non-Linear Model)     :   0.1805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9804  (months      )
   Biowin4 (Primary Survey Model) :   3.1327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1979
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3118
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 16.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  2.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.9208 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2286
      Log Koc:  3.359 

 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 = 1.811 (BCF = 64.65)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+011  hours   (7.396E+009 days)
    Half-Life from Model Lake : 1.936E+012  hours   (8.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       5.42e-008       1.3          1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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