ChemSpider 2D Image | clofibride | C16H22ClNO4


  • Molecular FormulaC16H22ClNO4
  • Average mass327.803 Da
  • Monoisotopic mass327.123749 Da
  • ChemSpider ID140758

More details:

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

2-(4-Chlorophénoxy)-2-méthylpropanoate de 4-(diméthylamino)-4-oxobutyle [French] [ACD/IUPAC Name]
2-(4-Chlorophenoxy)-2-methylpropanoic Acid 4-(Dimethylamino)-4-oxobutyl Ester
247-912-7 [EINECS]
26717-47-5 [RN]
4-(Dimethylamino)-4-oxobutyl 2-(4-chlorophenoxy)-2-methylpropanoate [ACD/IUPAC Name]
4-(dimethylamino)-4-oxobutyl 2-[(4-chlorophenyl)oxy]-2-methylpropanoate
4-(Dimethylamino)-4-oxobutyl-2-(4-chlorphenoxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-(dimethylamino)-4-oxobutyl ester [ACD/Index Name]
Propionic acid, 2-(4-chlorophenoxy)-2-methyl-, 4-(dimethylamino)-4-oxobutyl ester (9CI)

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

BRN 2008046 [DBID]
MG 46 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 448.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.2±24.6 °C
Index of Refraction: 1.515
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.58
ACD/KOC (pH 5.5): 997.22
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.58
ACD/KOC (pH 7.4): 997.22
Polar Surface Area: 56 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 281.9±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-007  (Modified Grain method)
    Subcooled liquid VP: 6.8E-006 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):  34.55
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.170E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -9.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7414
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0839  (months      )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6591
   Biowin6 (MITI Non-Linear Model):   0.4362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7405
 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):  0.000907 Pa (6.8E-006 mm Hg)
  Log Koa (Koawin est  ): 12.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00331 
       Octanol/air (Koa) model:  0.409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5259 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1112
      Log Koc:  3.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.958E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.430  years  
  Kb Half-Life at pH 7:      44.299  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.452 (BCF = 28.31)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+008  hours   (4.881E+006 days)
    Half-Life from Model Lake : 1.278E+009  hours   (5.324E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       5.49e-005       8.41         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr


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