ChemSpider 2D Image | 9-Chloro-9-[4-(hexyloxy)phenyl]-10-methyl-9,10-dihydroacridine | C26H28ClNO

9-Chloro-9-[4-(hexyloxy)phenyl]-10-methyl-9,10-dihydroacridine

  • Molecular FormulaC26H28ClNO
  • Average mass405.960 Da
  • Monoisotopic mass405.185944 Da
  • ChemSpider ID200802

More details:

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

9-Chlor-9-[4-(hexyloxy)phenyl]-10-methyl-9,10-dihydroacridin [German] [ACD/IUPAC Name]
9-Chloro-9-[4-(hexyloxy)phenyl]-10-methyl-9,10-dihydroacridine [ACD/IUPAC Name]
9-Chloro-9-[4-(hexyloxy)phényl]-10-méthyl-9,10-dihydroacridine [French] [ACD/IUPAC Name]
Acridine, 9-chloro-9-[4- (hexyloxy)phenyl]-9,10-dihydro-10-methyl-
Acridine, 9-chloro-9-[4-(hexyloxy)phenyl]-9,10-dihydro-10-methyl- [ACD/Index Name]
509-94-4 [RN]
5455-53-8 [RN]
9-Chloro-9-(4-(hexyloxy)phenyl)-10-methyl-9,10-dihydroacridine
9-CHLORO-9-[4-(HEXYLOXY)PHENYL]-10-METHYLACRIDINE
Acridan, 9-chloro-9-[p- (hexyloxy)phenyl]-10-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC25522 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 314136.56
ACD/KOC (pH 5.5): 299509.69
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 314136.91
ACD/KOC (pH 7.4): 299510.00
Polar Surface Area: 12 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 344.2±5.0 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) =  8.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-010  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  2.165e-005
       log Kow used: 8.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9599e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.20  (KowWin est)
  Log Kaw used:  -5.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2940
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9021  (months      )
   Biowin4 (Primary Survey Model) :   3.0662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9017
 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):  8.04E-006 Pa (6.03E-008 mm Hg)
  Log Koa (Koawin est  ): 13.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4357 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.047E+006
      Log Koc:  6.607 

 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 = 3.165 (BCF = 1461)
       log Kow used: 8.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+004  hours   (813.9 days)
    Half-Life from Model Lake : 2.133E+005  hours   (8886 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0112          1.19         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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