ChemSpider 2D Image | [2-(2-Ethylhexyl)-9H-fluoren-9-yl]methyl carbonochloridate | C23H27ClO2

[2-(2-Ethylhexyl)-9H-fluoren-9-yl]methyl carbonochloridate

  • Molecular FormulaC23H27ClO2
  • Average mass370.912 Da
  • Monoisotopic mass370.169952 Da
  • ChemSpider ID10148640

More details:

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

[2-(2-Ethylhexyl)-9H-fluoren-9-yl]methyl carbonochloridate [ACD/IUPAC Name]
[2-(2-Ethylhexyl)-9H-fluoren-9-yl]methylcarbonochloridat [German] [ACD/IUPAC Name]
Carbonochloridate de [2-(2-éthylhexyl)-9H-fluorén-9-yl]méthyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, [2-(2-ethylhexyl)-9H-fluoren-9-yl]methyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 181.2±12.2 °C
Index of Refraction: 1.556
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.57
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 637800.88
ACD/KOC (pH 5.5): 497237.31
ACD/LogD (pH 7.4): 7.94
ACD/BCF (pH 7.4): 637800.88
ACD/KOC (pH 7.4): 497237.31
Polar Surface Area: 26 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 333.0±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  0.0001842
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013631 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.054E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -2.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7887
   Biowin2 (Non-Linear Model)     :   0.6769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2020
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5479
 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):  7.03E-005 Pa (5.27E-007 mm Hg)
  Log Koa (Koawin est  ): 9.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.00242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8706 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+006
      Log Koc:  6.141 

 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 = 4.310 (BCF = 2.042e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.78  hours
    Half-Life from Model Lake :      399.1  hours   (16.63 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.103           9.92         1000       
   Water     1.92            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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