ChemSpider 2D Image | (1E)-7-Chloro-3-(2,4-dichlorophenyl)-10-hydroxy-1-(1-piperidinylimino)-1,3,4,10-tetrahydro-9(2H)-acridinone | C24H22Cl3N3O2

(1E)-7-Chloro-3-(2,4-dichlorophenyl)-10-hydroxy-1-(1-piperidinylimino)-1,3,4,10-tetrahydro-9(2H)-acridinone

  • Molecular FormulaC24H22Cl3N3O2
  • Average mass490.809 Da
  • Monoisotopic mass489.077759 Da
  • ChemSpider ID7876275

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-7-Chlor-3-(2,4-dichlorphenyl)-10-hydroxy-1-(1-piperidinylimino)-1,3,4,10-tetrahydro-9(2H)-acridinon [German] [ACD/IUPAC Name]
(1E)-7-Chloro-3-(2,4-dichlorophenyl)-10-hydroxy-1-(1-piperidinylimino)-1,3,4,10-tetrahydro-9(2H)-acridinone [ACD/IUPAC Name]
(1E)-7-Chloro-3-(2,4-dichlorophényl)-10-hydroxy-1-(1-pipéridinylimino)-1,3,4,10-tétrahydro-9(2H)-acridinone [French] [ACD/IUPAC Name]
9(2H)-Acridinone, 7-chloro-3-(2,4-dichlorophenyl)-1,3,4,10-tetrahydro-10-hydroxy-1-(1-piperidinylimino)-, (1E)- [ACD/Index Name]
7-Chloro-3-[2,4-dichlorophenyl]-1,3,4,10-tetrahydro-10-hydroxy-1-[(piperidin-1-yl)imino]-9(2H)-acridinone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 623.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.7±34.3 °C
Index of Refraction: 1.710
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 46.57
ACD/KOC (pH 5.5): 106.68
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 45.48
ACD/KOC (pH 7.4): 104.19
Polar Surface Area: 56 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 324.8±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-018  (Modified Grain method)
    Subcooled liquid VP: 5.64E-015 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):  0.0002957
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01894 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -13.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0281
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3974  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5528  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4342
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2567
 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):  7.52E-013 Pa (5.64E-015 mm Hg)
  Log Koa (Koawin est  ): 20.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+006 
       Octanol/air (Koa) model:  1.03E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6911 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.264 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.767E+006
      Log Koc:  6.247 

 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 = 3.224 (BCF = 1676)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.39E+011  hours   (2.662E+010 days)
    Half-Life from Model Lake : 6.971E+012  hours   (2.904E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0057          1.39         1000       
   Water     0.766           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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