ChemSpider 2D Image | (2,5-Dimethylphenyl)acetyl chloride | C10H11ClO

(2,5-Dimethylphenyl)acetyl chloride

  • Molecular FormulaC10H11ClO
  • Average mass182.647 Da
  • Monoisotopic mass182.049850 Da
  • ChemSpider ID11458330

More details:

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

(2,5-Dimethylphenyl)acetyl chloride [ACD/IUPAC Name]
(2,5-Dimethylphenyl)acetylchlorid [German] [ACD/IUPAC Name]
2-(2,5-Dimethylphenyl)acetyl chloride [ACD/IUPAC Name]
2,5-Dimethylbenzeneacetyl chloride
2440463 [Beilstein]
55312-97-5 [RN]
Benzeneacetyl chloride, 2,5-dimethyl- [ACD/Index Name]
Chlorure de (2,5-diméthylphényl)acétyle [French] [ACD/IUPAC Name]
GV1R B1 E1 [WLN]
AKOS011829767
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 260.3±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 114.0±14.6 °C
    Index of Refraction: 1.529
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.31
    ACD/KOC (pH 5.5): 1142.56
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.31
    ACD/KOC (pH 7.4): 1142.56
    Polar Surface Area: 17 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 163.3±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0123  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  546.8
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.37 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 :   6.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -2.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.8953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2206
   Biowin6 (MITI Non-Linear Model):   0.1304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3155
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 4.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8399 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  249.5
      Log Koc:  2.397 

 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 = 1.094 (BCF = 12.43)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.48  hours
    Half-Life from Model Lake :      260.4  hours   (10.85 days)

 Removal In Wastewater Treatment:
    Total removal:               5.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                3.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            16.2         1000       
   Water     23.8            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.145           8.1e+003     0          
     Persistence Time: 719 hr

    Click to predict properties on the Chemicalize site


    Advertisement