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Search term: FSOZVTNYHFAXNQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4E)-4-(4-Isopropylbenzylidene)-1,2,3,4-tetrahydro-9-acridinecarboxylic acid | C24H23NO2

(4E)-4-(4-Isopropylbenzylidene)-1,2,3,4-tetrahydro-9-acridinecarboxylic acid

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID5014701

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(4-Isopropylbenzyliden)-1,2,3,4-tetrahydro-9-acridincarbonsäure [German] [ACD/IUPAC Name]
(4E)-4-(4-Isopropylbenzylidene)-1,2,3,4-tetrahydro-9-acridinecarboxylic acid [ACD/IUPAC Name]
(4E)-4-[4-(propan-2-yl)benzylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
9-Acridinecarboxylic acid, 1,2,3,4-tetrahydro-4-[[4-(1-methylethyl)phenyl]methylene]-, (4E)- [ACD/Index Name]
Acide (4E)-4-(4-isopropylbenzylidène)-1,2,3,4-tétrahydro-9-acridinecarboxylique [French] [ACD/IUPAC Name]
(4E)-4-(4-isopropylbenzylidene)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
(4E)-4-[(4-PROPAN-2-YLPHENYL)METHYLIDENE]-2,3-DIHYDRO-1H-ACRIDINE-9-CARBOXYLIC ACID
(4E)-4-{[4-(propan-2-yl)phenyl]methylidene}-1,2,3,4-tetrahydroacridine-9-carboxylic acid
345988-06-9 [RN]
5-{[4-(methylethyl)phenyl]methylene}-6,7,8-trihydroacridine-9-carboxylic acid
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 283.2±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 110.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.15
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 196.54
    ACD/KOC (pH 5.5): 292.79
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 48.94
    ACD/KOC (pH 7.4): 72.90
    Polar Surface Area: 50 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 294.0±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-011  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.004443
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.621E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -10.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.8190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0724
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3376
 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):  9.43E-007 Pa (7.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18 
       Octanol/air (Koa) model:  1.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7852 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.407E+005
      Log Koc:  5.807 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+009  hours   (7.368E+007 days)
    Half-Life from Model Lake : 1.929E+010  hours   (8.038E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00034         0.157        1000       
   Water     1.78            900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 3.85e+003 hr

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