ChemSpider 2D Image | Flurecol | C18H18O3

Flurecol

  • Molecular FormulaC18H18O3
  • Average mass282.334 Da
  • Monoisotopic mass282.125580 Da
  • ChemSpider ID37279

More details:

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

219-011-9 [EINECS]
2314-09-2 [RN]
54FU8JOO5Q
9H-Fluorene-9-carboxylic acid, 9-hydroxy-, butyl ester [ACD/Index Name]
9-Hydroxy-9H-fluorène-9-carboxylate de butyle [French] [ACD/IUPAC Name]
9-Hydroxy-9H-fluorene-9-carboxylic acid butyl ester
Butyl 9-hydroxy-9H-fluorene-9-carboxylate [ACD/IUPAC Name]
Butyl-9-hydroxy-9H-fluoren-9-carboxylat [German] [ACD/IUPAC Name]
Flurecol [BSI] [ISO]
Flurecol-butyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

231492 [DBID]
45509_RIEDEL [DBID]
AI3-28705 [DBID]
BAS 00654796 [DBID]
Caswell No. 130B [DBID]
EPA Pesticide Chemical Code 230300 [DBID]
IT 3233 [DBID]
ZINC02003561 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 379.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 132.8±12.2 °C
Index of Refraction: 1.611
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.94
ACD/KOC (pH 5.5): 2039.09
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.89
ACD/KOC (pH 7.4): 2038.74
Polar Surface Area: 47 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 230.9±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) =  3.69
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-008  (Modified Grain method)
    MP  (exp database):  71 deg C
    Subcooled liquid VP: 1.04E-007 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):  2.701
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  36.5 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9785 mg/L
    Wat Sol (Exper. database match) =  36.50
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.268E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -5.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.3750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4091
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 8.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8346 E-12 cm3/molecule-sec
      Half-Life =     0.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1638
      Log Koc:  3.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.275E-004  L/mol-sec
  Kb Half-Life at pH 8:      96.559  years  
  Kb Half-Life at pH 7:     965.588  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6786  hours   (282.8 days)
    Half-Life from Model Lake : 7.417E+004  hours   (3091 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.822           20           1000       
   Water     20.2            360          1000       
   Soil      77.6            720          1000       
   Sediment  1.36            3.24e+003    0          
     Persistence Time: 585 hr

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