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ChemSpider 2D Image | (1E)-5-chloro-3-(2,4-dichlorophenyl)-1-{[3-(dimethylamino)propyl]imino}-1,2,3,4-tetrahydroacridin-9-ol | C24H24Cl3N3O

(1E)-5-chloro-3-(2,4-dichlorophenyl)-1-{[3-(dimethylamino)propyl]imino}-1,2,3,4-tetrahydroacridin-9-ol

  • Molecular FormulaC24H24Cl3N3O
  • Average mass476.826 Da
  • Monoisotopic mass475.098511 Da
  • ChemSpider ID20122059

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-5-Chlor-3-(2,4-dichlorphenyl)-1-{[3-(dimethylamino)propyl]imino}-1,3,4,10-tetrahydro-9(2H)-acridinon [German] [ACD/IUPAC Name]
(1E)-5-Chloro-3-(2,4-dichlorophenyl)-1-([(E)-3-(dimethylamino)propyl]imino)-1,3,4,10-tetrahydro-9(2H)-acridinone
(1E)-5-chloro-3-(2,4-dichlorophenyl)-1-{[3-(dimethylamino)propyl]imino}-1,2,3,4-tetrahydroacridin-9-ol
(1E)-5-Chloro-3-(2,4-dichlorophenyl)-1-{[3-(dimethylamino)propyl]imino}-1,3,4,10-tetrahydro-9(2H)-acridinone [ACD/IUPAC Name]
(1E)-5-Chloro-3-(2,4-dichlorophényl)-1-{[3-(diméthylamino)propyl]imino}-1,3,4,10-tétrahydro-9(2H)-acridinone [French] [ACD/IUPAC Name]
9(2H)-Acridinone, 5-chloro-3-(2,4-dichlorophenyl)-1-[[3-(dimethylamino)propyl]imino]-1,3,4,10-tetrahydro-, (1E)- [ACD/Index Name]
5-Chloro-3-(2,4-dichloro-phenyl)-1-(3-dimethylamino-propylimino)-1,3,4,10-tetrahydro-2H-acridin-9-one
5-Chloro-3-[2,4-dichlorophenyl]-1-[[3-[dimethylamino]propyl]imino]-9(2H)-acridinone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.3±30.1 °C
Index of Refraction: 1.652
Molar Refractivity: 127.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 5.36
ACD/KOC (pH 5.5): 8.11
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 45.79
ACD/KOC (pH 7.4): 69.35
Polar Surface Area: 45 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 348.3±7.0 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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-012  (Modified Grain method)
    Subcooled liquid VP: 6.33E-010 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):  0.002879
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020903 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Schiff Bases
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.102E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4042
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0385  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1766  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5846
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0904
 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):  8.44E-008 Pa (6.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.5 
       Octanol/air (Koa) model:  1.84E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.8873 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  9.905E+005
      Log Koc:  5.996 

 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 = 3.458 (BCF = 2874)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+011  hours   (5.274E+009 days)
    Half-Life from Model Lake : 1.381E+012  hours   (5.754E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       2.2e-005        1.92         1000       
   Water     0.812           4.32e+003    1000       
   Soil      55.6            8.64e+003    1000       
   Sediment  43.6            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

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