ChemSpider 2D Image | 4-(9-Chloro-10-phenyl-9,10-dihydro-9-acridinyl)-N,N-diethylaniline | C29H27ClN2

4-(9-Chloro-10-phenyl-9,10-dihydro-9-acridinyl)-N,N-diethylaniline

  • Molecular FormulaC29H27ClN2
  • Average mass438.991 Da
  • Monoisotopic mass438.186279 Da
  • ChemSpider ID84365

More details:

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

4-(9-Chlor-10-phenyl-9,10-dihydro-9-acridinyl)-N,N-diethylanilin [German] [ACD/IUPAC Name]
4-(9-Chloro-10-phenyl-9,10-dihydro-9-acridinyl)-N,N-diethylaniline [ACD/IUPAC Name]
4-(9-Chloro-10-phényl-9,10-dihydro-9-acridinyl)-N,N-diéthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(9-chloro-9,10-dihydro-10-phenyl-9-acridinyl)-N,N-diethyl- [ACD/Index Name]
[77769-31-4] [RN]
4-(9-Chloro-10-phenyl-9,10-dihydroacridin-9-yl)-N,N-diethylaniline
4-(9-chloro-10-phenylacridin-9-yl)-N,N-diethylaniline
77769-31-4 [RN]
9-Chloro-9-(4?-diethylamino)phenyl-9,10-dihydro-10-phenylacridine hydrochloride
9-chloro-9-(4-diethylaminophenyl)-10-phenylacridan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C 390 [DBID]
C-390 [DBID]
CCRIS 937 [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: 546.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.4±30.1 °C
    Index of Refraction: 1.683
    Molar Refractivity: 134.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.18
    ACD/LogD (pH 5.5): 6.76
    ACD/BCF (pH 5.5): 43410.45
    ACD/KOC (pH 5.5): 34867.01
    ACD/LogD (pH 7.4): 7.82
    ACD/BCF (pH 7.4): 495057.78
    ACD/KOC (pH 7.4): 397627.44
    Polar Surface Area: 6 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 354.7±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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-009 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):  1.843e-005
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2359e-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 :   1.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.115E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0392
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3892  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4555
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1738
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 15.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.7070 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.607E+007
      Log Koc:  7.935 

 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 = 3.384 (BCF = 2419)
       log Kow used: 8.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.05E+005  hours   (2.938E+004 days)
    Half-Life from Model Lake : 7.691E+006  hours   (3.205E+005 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       0.00488         1.18         1000       
   Water     0.748           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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