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ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-9-acridinamine | C19H12Cl2N2

N-(3,4-Dichlorophenyl)-9-acridinamine

  • Molecular FormulaC19H12Cl2N2
  • Average mass339.218 Da
  • Monoisotopic mass338.037750 Da
  • ChemSpider ID4264862

More details:






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

9-Acridinamine, N-(3,4-dichlorophenyl)- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-9-acridinamine [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-9-acridinamine [French] [ACD/IUPAC Name]
N-(3,4-dichlorophenyl)acridin-9-amine
N-(3,4-Dichlorphenyl)-9-acridinamin [German] [ACD/IUPAC Name]
Acridin-9-yl-(3,4-dichloro-phenyl)-amine

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

ZINC03909555 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 479.1±45.0 °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±28.7 °C
Index of Refraction: 1.761
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 316.85
ACD/KOC (pH 5.5): 635.84
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 10626.18
ACD/KOC (pH 7.4): 21324.17
Polar Surface Area: 25 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 240.8±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.00505
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -9.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0125
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9014  (months      )
   Biowin4 (Primary Survey Model) :   2.9193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3520
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2960
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 15.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.1009 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.493E+005
      Log Koc:  5.812 

 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 = 3.848 (BCF = 7040)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+008  hours   (6.249E+006 days)
    Half-Life from Model Lake : 1.636E+009  hours   (6.817E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000234        1.12         1000       
   Water     2.64            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  45.7            1.3e+004     0          
     Persistence Time: 5.04e+003 hr




                    

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