ChemSpider 2D Image | MFCD01166573 | C25H30O3

MFCD01166573

  • Molecular FormulaC25H30O3
  • Average mass378.504 Da
  • Monoisotopic mass378.219482 Da
  • ChemSpider ID1368918

More details:

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

9H-Fluorene-4-carboxylic acid, 9-oxo-, undecyl ester [ACD/Index Name]
9-Oxo-9H-fluorène-4-carboxylate d'undécyle [French] [ACD/IUPAC Name]
9-Oxo-9H-fluorene-4-carboxylic acid undecyl ester
MFCD01166573
Undecyl 9-oxo-9H-fluorene-4-carboxylate [ACD/IUPAC Name]
Undecyl-9-oxo-9H-fluoren-4-carboxylat [German] [ACD/IUPAC Name]
324052-54-2 [RN]
AC1LWD4F
AGN-PC-0K8LYM
AKOS002324197
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12091488 [DBID]
BAS 00792625 [DBID]
ZINC02060581 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 525.4±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 226.3±24.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 112.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.87
    ACD/LogD (pH 5.5): 9.21
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2442888.75
    ACD/LogD (pH 7.4): 9.21
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 2442888.75
    Polar Surface Area: 43 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 347.8±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) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  0.0007292
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015739 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.289E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  -6.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8568
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5935
   Biowin6 (MITI Non-Linear Model):   0.4399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1236
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.22E-005 Pa (9.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  22.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1030 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.424E+005
      Log Koc:  5.154 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.388E-004  L/mol-sec
  Kb Half-Life at pH 8:      29.730  years  
  Kb Half-Life at pH 7:     297.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.222 (BCF = 16.69)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+004  hours   (2218 days)
    Half-Life from Model Lake : 5.809E+005  hours   (2.42E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0511          1.47         1000       
   Water     3.75            360          1000       
   Soil      29.2            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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