ChemSpider 2D Image | FLURECOL-METHYL | C15H12O3

FLURECOL-METHYL

  • Molecular FormulaC15H12O3
  • Average mass240.254 Da
  • Monoisotopic mass240.078644 Da
  • ChemSpider ID234869

More details:

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

1216-44-0 [RN]
9H-Fluorene-9-carboxylic acid, 9-hydroxy-, methyl ester [ACD/Index Name]
9-Hydroxy-9H-fluorène-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
9-Hydroxy-9H-fluorene-9-carboxylic acid methyl ester
Fluorene-9-carboxylic acid, 9-hydroxy-, methyl ester
FLURECOL-METHYL
Flurenol-methyl ester
Methyl 9-hydroxy-9H-fluorene-9-carboxylate [ACD/IUPAC Name]
Methyl 9-hydroxyfluorene-9-carboxylate
Methyl-9-hydroxy-9H-fluoren-9-carboxylat [German] [ACD/IUPAC Name]
More...

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

2943173 [DBID]
8236N335K1 [DBID]
45510_RIEDEL [DBID]
AA-504/32242001 [DBID]
BAS 00093328 [DBID]
NSC106351 [DBID]
UNII:8236N335K1 [DBID]
UNII-8236N335K1 [DBID]
ZINC00338563 [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: 336.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 123.8±12.2 °C
Index of Refraction: 1.651
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.69
ACD/KOC (pH 5.5): 553.41
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.68
ACD/KOC (pH 7.4): 553.31
Polar Surface Area: 47 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 181.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-006 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):  86.67
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.312E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6234
   Biowin2 (Non-Linear Model)     :   0.8758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.3579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1693
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 7.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  1.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4850 E-12 cm3/molecule-sec
      Half-Life =     1.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.1
      Log Koc:  2.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.004 (BCF = 10.09)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+004  hours   (609 days)
    Half-Life from Model Lake : 1.596E+005  hours   (6649 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.415           30.3         1000       
   Water     22.2            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement