ChemSpider 2D Image | 3,3'-(9H-Fluorene-9,9-diyl)dipropanoic acid | C19H18O4

3,3'-(9H-Fluorene-9,9-diyl)dipropanoic acid

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID19284

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

3,3'-(9H-Fluoren-9,9-diyl)dipropansäure [German] [ACD/IUPAC Name]
3,3'-(9H-Fluorene-9,9-diyl)dipropanoic acid [ACD/IUPAC Name]
4425-95-0 [RN]
9H-Fluorene-9,9-dipropanoic acid [ACD/Index Name]
Acide 3,3'-(9H-fluorène-9,9-diyl)dipropanoïque [French] [ACD/IUPAC Name]
[4425-95-0] [RN]
3,3-(9h-fluorene-9,9-diyl)dipropanoic acid
3,3`-(9H-fluorene-9,9-diyl)dipropanoic acid
3-[9-(2-CARBOXYETHYL)-9H-FLUOREN-9-YL]PROPANOIC ACID
3-[9-(2-Carboxy-ethyl)-9H-fluoren-9-yl]-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00461939 [DBID]
BRN 2003967 [DBID]
NSC 68859 [DBID]
NSC68859 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 310.8±19.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 3.53
    ACD/KOC (pH 5.5): 25.29
    ACD/LogD (pH 7.4): -1.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 244.2±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  2.079
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33821 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 :   2.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5612
   Biowin2 (Non-Linear Model)     :   0.1376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0304  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2159
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 15.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7167 E-12 cm3/molecule-sec
      Half-Life =     0.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.548E+004
      Log Koc:  4.744 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.594E+010  hours   (1.497E+009 days)
    Half-Life from Model Lake : 3.921E+011  hours   (1.634E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       2.5e-005        18.7         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.731           3.24e+003    0          
     Persistence Time: 785 hr

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