ChemSpider 2D Image | ethacridine | C15H15N3O

ethacridine

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID1940

More details:



Featured data source



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

207-130-9 [EINECS]
3,9-Acridinediamine, 7-ethoxy- [ACD/Index Name]
442-16-0 [RN]
7-Ethoxy-3,9-acridindiamin [German] [ACD/IUPAC Name]
7-Ethoxy-3,9-acridinediamine [ACD/IUPAC Name]
7-Éthoxy-3,9-acridinediamine [French] [ACD/IUPAC Name]
7-ethoxyacridine-3,9-diamine
Antidiar 200 [Trade name]
etacridina [Spanish] [INN]
ethacridine [INN] [Wiki]
More...

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

1783 [DBID]
WIX85M1A6R [DBID]
BAS 00347687 [DBID]
NCGC00160650-01 [DBID]
NSC 163296 [DBID]
NSC163296 [DBID]
ST5224798 [DBID]
UNII:WIX85M1A6R [DBID]
UNII-WIX85M1A6R [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.4±27.3 °C
Index of Refraction: 1.750
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 74 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 196.0±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-009  (Modified Grain method)
    MP  (exp database):  226 deg C
    Subcooled liquid VP: 3.88E-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):  30.85
       log Kow used: 2.06 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.66e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  753.58 mg/L
    Wat Sol (Exper. database match) =  66600.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-016  atm-m3/mole
   Group Method:   7.22E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -13.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2914
   Biowin2 (Non-Linear Model)     :   0.1040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0625
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1677
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 15.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1734 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.322E+004
      Log Koc:  4.865 

 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 = 0.884 (BCF = 7.649)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.291E+010  hours   (5.378E+008 days)
    Half-Life from Model Lake : 1.408E+011  hours   (5.867E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       5.8e-006        1.25         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement