ChemSpider 2D Image | N-(3-Chlorophenyl)-9-acridinamine | C19H13ClN2

N-(3-Chlorophenyl)-9-acridinamine

  • Molecular FormulaC19H13ClN2
  • Average mass304.773 Da
  • Monoisotopic mass304.076721 Da
  • ChemSpider ID48154

More details:

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

9-Acridinamine, N-(3-chlorophenyl)- [ACD/Index Name]
N-(3-Chlorophenyl)-9-acridinamine [ACD/IUPAC Name]
N-(3-Chlorophényl)-9-acridinamine [French] [ACD/IUPAC Name]
N-(3-chlorophenyl)acridin-9-amine
N-(3-Chlorphenyl)-9-acridinamin [German] [ACD/IUPAC Name]
Acridin-9-yl-(3-chloro-phenyl)-amine

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

BAS 00524130 [DBID]
ZINC03899977 [DBID]

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±30.0 °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: 230.9±24.6 °C
Index of Refraction: 1.761
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 918.32
ACD/KOC (pH 5.5): 2486.83
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7259.31
ACD/KOC (pH 7.4): 19658.33
Polar Surface Area: 25 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 228.9±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.0287
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.713E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -9.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1863
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1841  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2475
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9892
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.0956 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.408 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.927E+005
      Log Koc:  5.594 

 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 = 3.351 (BCF = 2245)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+008  hours   (4.386E+006 days)
    Half-Life from Model Lake : 1.148E+009  hours   (4.785E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000159        0.847        1000       
   Water     5.09            1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  27              1.3e+004     0          
     Persistence Time: 3.85e+003 hr

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