ChemSpider 2D Image | 3-(2-Methylphenyl)propanoyl chloride | C10H11ClO

3-(2-Methylphenyl)propanoyl chloride

  • Molecular FormulaC10H11ClO
  • Average mass182.647 Da
  • Monoisotopic mass182.049850 Da
  • ChemSpider ID10639301

More details:

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

3-(2-Methylphenyl)propanoyl chloride [ACD/IUPAC Name]
3-(2-Methylphenyl)propanoylchlorid [German] [ACD/IUPAC Name]
Benzenepropanoyl chloride, 2-methyl- [ACD/Index Name]
Chlorure de 3-(2-méthylphényl)propanoyle [French] [ACD/IUPAC Name]
2-?methyl-Benzenepropanoyl chloride
3-(2-Methylphenyl)propionoyl chloride
85829-29-4 [RN]
MFCD16739488 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 266.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 117.7±14.6 °C
Index of Refraction: 1.525
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.04
ACD/KOC (pH 5.5): 1115.87
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.04
ACD/KOC (pH 7.4): 1115.87
Polar Surface Area: 17 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 163.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0141  (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):  610.7
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.49 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 :   7.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.549E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -2.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7699
   Biowin2 (Non-Linear Model)     :   0.8277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2368
   Biowin6 (MITI Non-Linear Model):   0.1605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0132
 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  ): 4.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  1.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  1.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0571 E-12 cm3/molecule-sec
      Half-Life =     1.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.762 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    :  284.1
      Log Koc:  2.453 

 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 = 1.051 (BCF = 11.25)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.45  hours
    Half-Life from Model Lake :      238.2  hours   (9.925 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                3.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            25.5         1000       
   Water     24.7            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 676 hr

Click to predict properties on the Chemicalize site


Advertisement