ChemSpider 2D Image | 2,7-Bis[2-(2-hydroxyethoxy)ethoxy]-9H-fluoren-9-one | C21H24O7

2,7-Bis[2-(2-hydroxyethoxy)ethoxy]-9H-fluoren-9-one

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID3750116

More details:

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

2,7-Bis[2-(2-hydroxyethoxy)ethoxy]-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2,7-Bis[2-(2-hydroxyethoxy)ethoxy]-9H-fluoren-9-one [ACD/IUPAC Name]
2,7-Bis[2-(2-hydroxyéthoxy)éthoxy]-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 2,7-bis[2-(2-hydroxyethoxy)ethoxy]- [ACD/Index Name]
2,7-BIS[2-(2-HYDROXYETHOXY)ETHOXY]FLUOREN-9-ONE
299167-98-9 [RN]

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

ChemDiv1_028408 [DBID]
MixCom6_000600 [DBID]
ZINC03108619 [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: 612.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 215.4±25.0 °C
Index of Refraction: 1.594
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.10
ACD/KOC (pH 5.5): 169.06
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.10
ACD/KOC (pH 7.4): 169.06
Polar Surface Area: 94 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 299.6±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-015  (Modified Grain method)
    Subcooled liquid VP: 7.06E-013 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):  11.53
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -16.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4560
   Biowin2 (Non-Linear Model)     :   0.0437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8346
   Biowin6 (MITI Non-Linear Model):   0.6774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1866
 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):  9.41E-011 Pa (7.06E-013 mm Hg)
  Log Koa (Koawin est  ): 17.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+004 
       Octanol/air (Koa) model:  1.85E+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 =  63.3192 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = -0.941 (BCF = 0.1147)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.547E+014  hours   (3.561E+013 days)
    Half-Life from Model Lake : 9.324E+015  hours   (3.885E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.01e-005       4.05         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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