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Search term: MCIYJCSAOJOHTR-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 6-[(4-Biphenylyloxy)carbonyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid | C26H21NO4

6-[(4-Biphenylyloxy)carbonyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

  • Molecular FormulaC26H21NO4
  • Average mass411.449 Da
  • Monoisotopic mass411.147064 Da
  • ChemSpider ID2175532

More details:






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

3H-Cyclopenta[c]quinoline-4,6-dicarboxylic acid, 3a,4,5,9b-tetrahydro-, 6-[1,1'-biphenyl]-4-yl ester [ACD/Index Name]
6-[(4-Biphenylyloxy)carbonyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin-4-carbonsäure [German] [ACD/IUPAC Name]
6-[(4-Biphenylyloxy)carbonyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid [ACD/IUPAC Name]
Acide 6-[(4-biphénylyloxy)carbonyl]-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléine-4-carboxylique [French] [ACD/IUPAC Name]
473800-45-2 [RN]
6-(4-phenylphenoxy)carbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
6-[(4-phenylphenyl)oxycarbonyl]-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic acid
6-[(biphenyl-4-yloxy)carbonyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
cid_2901613

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

A2739/0116360 [DBID]
BAS 03591726 [DBID]
EU-0076897 [DBID]
UNM000000617301 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 641.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.6±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 156.02
ACD/KOC (pH 5.5): 459.54
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 9.02
Polar Surface Area: 76 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 320.8±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.18E-010 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):  0.01625
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -11.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7475
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0011
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2796
 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):  1.57E-008 Pa (1.18E-010 mm Hg)
  Log Koa (Koawin est  ): 18.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  191 
       Octanol/air (Koa) model:  3.28E+005 
   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 = 130.8071 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  4.995E+004
      Log Koc:  4.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.566E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.267  days   
  Kb Half-Life at pH 7:     312.667  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+010  hours   (7.441E+008 days)
    Half-Life from Model Lake : 1.948E+011  hours   (8.118E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0025          0.809        1000       
   Water     2.2             900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 3.61e+003 hr




                    

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