ChemSpider 2D Image | Diethyl 3,3'-(9H-fluorene-9,9-diyl)dipropanoate | C23H26O4

Diethyl 3,3'-(9H-fluorene-9,9-diyl)dipropanoate

  • Molecular FormulaC23H26O4
  • Average mass366.450 Da
  • Monoisotopic mass366.183105 Da
  • ChemSpider ID31124

More details:

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

3,3'-(9H-Fluorène-9,9-diyl)dipropanoate de diéthyle [French] [ACD/IUPAC Name]
9H-Fluorene-9,9-dipropanoic acid, diethyl ester [ACD/Index Name]
Diethyl 3,3'-(9H-fluorene-9,9-diyl)dipropanoate [ACD/IUPAC Name]
Diethyl-3,3'-(9H-fluoren-9,9-diyl)dipropanoat [German] [ACD/IUPAC Name]
27292-19-9 [RN]
9,9-Bis(2'-carbethoxyethyl)fluorene
9,9-Fluorenedipropionic acid, diethyl ester
ETHYL 3-[9-(3-ETHOXY-3-OXOPROPYL)-9H-FLUOREN-9-YL]PROPANOATE
ETHYL 3-[9-(3-ETHOXY-3-OXOPROPYL)FLUOREN-9-YL]PROPANOATE

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

BRN 2306365 [DBID]
NSC150354 [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: 474.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 232.8±19.6 °C
Index of Refraction: 1.545
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5948.18
ACD/KOC (pH 5.5): 17510.40
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5948.18
ACD/KOC (pH 7.4): 17510.40
Polar Surface Area: 53 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 327.9±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-008  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  0.005727
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.494E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -6.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7375
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7401
   Biowin6 (MITI Non-Linear Model):   0.6931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0789
 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):  0.000105 Pa (7.91E-007 mm Hg)
  Log Koa (Koawin est  ): 12.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9891 E-12 cm3/molecule-sec
      Half-Life =     0.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.58E+004
      Log Koc:  4.981 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.253E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.011  days   
  Kb Half-Life at pH 7:       1.753  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.650 (BCF = 4464)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.16E+005  hours   (8998 days)
    Half-Life from Model Lake : 2.356E+006  hours   (9.817E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0428          17.1         1000       
   Water     4.87            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  41.1            8.1e+003     0          
     Persistence Time: 2.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement