ChemSpider 2D Image | N~9~-(4-Methoxyphenyl)-3,6,9-acridinetriamine | C20H18N4O

N9-(4-Methoxyphenyl)-3,6,9-acridinetriamine

  • Molecular FormulaC20H18N4O
  • Average mass330.383 Da
  • Monoisotopic mass330.148071 Da
  • ChemSpider ID8534732

More details:

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

3,6,9-Acridinetriamine, N9-(4-methoxyphenyl)- [ACD/Index Name]
N9-(4-Methoxyphenyl)-3,6,9-acridinetriamine [ACD/IUPAC Name]
N9-(4-Méthoxyphényl)-3,6,9-acridinetriamine [French] [ACD/IUPAC Name]
N9-(4-Methoxyphenyl)-3,6,9-acridintriamin [German] [ACD/IUPAC Name]
N9-(4-methoxyphenyl)acridine-3,6,9-triamine
N*9*-(4-Methoxy-phenyl)-acridine-3,6,9-triamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.796
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 86 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 245.5±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-009 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):  2.26
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -17.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0209
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0061  (months      )
   Biowin4 (Primary Survey Model) :   3.1230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4660
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8532
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 20.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  4.5E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.6006 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.508 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.528E+005
      Log Koc:  5.656 

 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 = 1.505 (BCF = 32)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+016  hours   (4.581E+014 days)
    Half-Life from Model Lake : 1.199E+017  hours   (4.997E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       4.37e-010       0.784        1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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