ChemSpider 2D Image | 2-(Dimethylamino)ethyl (9-oxo-10(9H)-acridinyl)acetate | C19H20N2O3

2-(Dimethylamino)ethyl (9-oxo-10(9H)-acridinyl)acetate

  • Molecular FormulaC19H20N2O3
  • Average mass324.374 Da
  • Monoisotopic mass324.147400 Da
  • ChemSpider ID168963

More details:






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

(9-Oxo-10(9H)-acridinyl)acétate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
10(9H)-Acridineacetic acid, 9-oxo-, 2-(dimethylamino)ethyl ester [ACD/Index Name]
2-(Dimethylamino)ethyl (9-oxo-10(9H)-acridinyl)acetate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-(9-oxo-10(9H)-acridinyl)acetat [German] [ACD/IUPAC Name]
108119-58-0 [RN]
2-(DIMETHYLAMINO)ETHYL 2-(9-OXO-9,10-DIHYDROACRIDIN-10-YL)ACETATE
2-(DIMETHYLAMINO)ETHYL 2-(9-OXOACRIDIN-10-YL)ACETATE
DMCMA
N,N-(Dimethylamino)ethyl 9-oxo-10-acridineacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 479.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.5±26.8 °C
Index of Refraction: 1.593
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.50
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 20.64
ACD/KOC (pH 7.4): 173.23
Polar Surface Area: 50 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 268.0±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 8.75E-007 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):  387.3
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3636
   Biowin2 (Non-Linear Model)     :   0.0819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0905  (months      )
   Biowin4 (Primary Survey Model) :   3.0105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2537
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3783
 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):  0.000117 Pa (8.75E-007 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.7444 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.141 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  886.8
      Log Koc:  2.948 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.609E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.543  days   
  Kb Half-Life at pH 7:     105.434  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.408 (BCF = 0.3908)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.586E+008  hours   (3.994E+007 days)
    Half-Life from Model Lake : 1.046E+010  hours   (4.357E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.29e-005       0.905        1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr




                    

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