ChemSpider 2D Image | 3-(4-tert-Butyl-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid | C24H23NO2

3-(4-tert-Butyl-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID5010225

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-[4-(2-Methyl-2-propanyl)benzyliden]-2,3-dihydro-1H-cyclopenta[b]chinolin-9-carbonsäure [German] [ACD/IUPAC Name]
(3E)-3-[4-(2-Methyl-2-propanyl)benzylidene]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid [ACD/IUPAC Name]
1H-Cyclopenta[b]quinoline-9-carboxylic acid, 3-[[4-(1,1-dimethylethyl)phenyl]methylene]-2,3-dihydro-, (3E)- [ACD/Index Name]
3-(4-tert-Butyl-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid
Acide (3E)-3-[4-(2-méthyl-2-propanyl)benzylidène]-2,3-dihydro-1H-cyclopenta[b]quinoléine-9-carboxylique [French] [ACD/IUPAC Name]
3-[(4-tert-butylphenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
647036-26-8 [RN]
MFCD06654893 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 253.56
ACD/KOC (pH 5.5): 350.79
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 63.65
ACD/KOC (pH 7.4): 88.06
Polar Surface Area: 50 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 292.9±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-011  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  0.004784
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038883 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]:  7.826E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -10.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6250
   Biowin2 (Non-Linear Model)     :   0.3120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2101  (months      )
   Biowin4 (Primary Survey Model) :   3.1178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1305
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5501
 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):  1.31E-006 Pa (9.86E-009 mm Hg)
  Log Koa (Koawin est  ): 17.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  1.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4619 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.02E+005
      Log Koc:  5.701 

 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: 7.10 (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:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.000165        0.158        1000       
   Water     1.29            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 5.94e+003 hr

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