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Search term: MF = 'C_{16}H_{13}ClO_{3}'
ChemSpider 2D Image | 2-Acetyl-4-chlorophenyl 4-methylbenzoate | C16H13ClO3

2-Acetyl-4-chlorophenyl 4-methylbenzoate

  • Molecular FormulaC16H13ClO3
  • Average mass288.726 Da
  • Monoisotopic mass288.055328 Da
  • ChemSpider ID686208

More details:

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

2-Acetyl-4-chlorophenyl 4-methylbenzoate [ACD/IUPAC Name]
2-Acetyl-4-chlorphenyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de 2-acétyl-4-chlorophényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 2-acetyl-4-chlorophenyl ester [ACD/Index Name]
88952-03-8 [RN]
NS-00103

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

ZINC00280707 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 190.1±27.7 °C
Index of Refraction: 1.582
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1217.16
ACD/KOC (pH 5.5): 5624.58
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1217.16
ACD/KOC (pH 7.4): 5624.58
Polar Surface Area: 43 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 232.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  6.444
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.961E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6633
   Biowin2 (Non-Linear Model)     :   0.7497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4202
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9056
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4135 E-12 cm3/molecule-sec
      Half-Life =     1.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1264
      Log Koc:  3.102 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.137E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.390  days   
  Kb Half-Life at pH 7:     193.902  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.476 (BCF = 29.94)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.209E+004  hours   (2170 days)
    Half-Life from Model Lake : 5.684E+005  hours   (2.368E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.126           47.4         1000       
   Water     11.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.28            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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