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ChemSpider 2D Image | N-(3-Chloro-4-methoxyphenyl)-9-acridinamine | C20H15ClN2O

N-(3-Chloro-4-methoxyphenyl)-9-acridinamine

  • Molecular FormulaC20H15ClN2O
  • Average mass334.799 Da
  • Monoisotopic mass334.087280 Da
  • ChemSpider ID4264643

More details:

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

9-Acridinamine, N-(3-chloro-4-methoxyphenyl)- [ACD/Index Name]
N-(3-Chlor-4-methoxyphenyl)-9-acridinamin [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methoxyphenyl)-9-acridinamine [ACD/IUPAC Name]
N-(3-Chloro-4-méthoxyphényl)-9-acridinamine [French] [ACD/IUPAC Name]
N-(3-chloro-4-methoxyphenyl)acridin-9-amine
Acridin-9-yl-(3-chloro-4-methoxy-phenyl)-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.4±28.7 °C
Index of Refraction: 1.730
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 625.07
ACD/KOC (pH 5.5): 1789.60
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5840.57
ACD/KOC (pH 7.4): 16721.70
Polar Surface Area: 34 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 252.9±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-010  (Modified Grain method)
    Subcooled liquid VP: 7.84E-008 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):  0.01626
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5931 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.704E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3039
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0596  (months      )
   Biowin4 (Primary Survey Model) :   3.1681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1494
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7953
 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):  1.05E-005 Pa (7.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  2.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.0081 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.555 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.854E+005
      Log Koc:  5.455 

 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 = 3.414 (BCF = 2592)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+009  hours   (7.777E+007 days)
    Half-Life from Model Lake : 2.036E+010  hours   (8.484E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       3.17e-005       0.885        1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

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