ChemSpider 2D Image | 4-(4-Chlorobenzyl)-2,2,6,6-tetramethyl-3,5-heptanedione | C18H25ClO2

4-(4-Chlorobenzyl)-2,2,6,6-tetramethyl-3,5-heptanedione

  • Molecular FormulaC18H25ClO2
  • Average mass308.843 Da
  • Monoisotopic mass308.154297 Da
  • ChemSpider ID2767289

More details:

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

3,5-Heptanedione, 4-[(4-chlorophenyl)methyl]-2,2,6,6-tetramethyl- [ACD/Index Name]
4-(4-Chlorbenzyl)-2,2,6,6-tetramethyl-3,5-heptandion [German] [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-2,2,6,6-tetramethyl-3,5-heptanedione [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-2,2,6,6-tétraméthyl-3,5-heptanedione [French] [ACD/IUPAC 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: 385.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 163.1±24.3 °C
Index of Refraction: 1.503
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2951.43
ACD/KOC (pH 5.5): 10603.34
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2947.51
ACD/KOC (pH 7.4): 10589.23
Polar Surface Area: 34 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 294.0±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-006  (Modified Grain method)
    Subcooled liquid VP: 7.81E-005 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):  0.1998
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1186
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7660  (months      )
   Biowin4 (Primary Survey Model) :   2.8169  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0992
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1652
 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):  0.0104 Pa (7.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8383 E-12 cm3/molecule-sec
      Half-Life =     1.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1380
      Log Koc:  3.140 

 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 = 3.571 (BCF = 3723)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.096E+004  hours   (2957 days)
    Half-Life from Model Lake : 7.743E+005  hours   (3.226E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0388          26.1         1000       
   Water     4.01            1.44e+003    1000       
   Soil      58.2            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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