ChemSpider 2D Image | 6-Methoxy-3-acridinamine | C14H12N2O

6-Methoxy-3-acridinamine

  • Molecular FormulaC14H12N2O
  • Average mass224.258 Da
  • Monoisotopic mass224.094955 Da
  • ChemSpider ID118824

More details:

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

3-Acridinamine, 6-methoxy- [ACD/Index Name]
6-Methoxy-3-acridinamin [German] [ACD/IUPAC Name]
6-Methoxy-3-acridinamine [ACD/IUPAC Name]
6-Méthoxy-3-acridinamine [French] [ACD/IUPAC Name]
3-A-6-MA
3-Amino-6-methoxyacridin
3-amino-6-methoxyacridine
6-methoxyacridin-3-amine
84746-03-2 [RN]
90674-71-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 458.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.8±20.4 °C
Index of Refraction: 1.733
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.75
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 59.94
Polar Surface Area: 48 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 177.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-007  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  19.23
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1219.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   1.31E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.491E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5389
   Biowin2 (Non-Linear Model)     :   0.5413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1404
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0113
 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):  0.00111 Pa (8.33E-006 mm Hg)
  Log Koa (Koawin est  ): 12.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0889 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.352E+004
      Log Koc:  4.371 

 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 = 1.212 (BCF = 16.28)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.693E+006  hours   (2.789E+005 days)
    Half-Life from Model Lake : 7.301E+007  hours   (3.042E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00119         1.28         1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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