ChemSpider 2D Image | 3-(4-Methoxyphenyl)propanoyl chloride | C10H11ClO2

3-(4-Methoxyphenyl)propanoyl chloride

  • Molecular FormulaC10H11ClO2
  • Average mass198.646 Da
  • Monoisotopic mass198.044754 Da
  • ChemSpider ID9107677

More details:

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

15893-42-2 [RN]
3-(4-Methoxyphenyl)propanoyl chloride [ACD/IUPAC Name]
3-(4-Methoxyphenyl)propanoylchlorid [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-propionyl chloride
Benzenepropanoyl chloride, 4-methoxy- [ACD/Index Name]
Chlorure de 3-(4-méthoxyphényl)propanoyle [French] [ACD/IUPAC Name]
(2R)-2-amino-3-sulfanyl-propanoic acid hydrochloride;H-Cys-OH.HCl
3-(4-Methoxyphenyl)Propionyl Chloride
3-(4-methoxyphenyl)propionylchloride
4-Methoxyphenylpropionyl Chloride
More...

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

MFCD02258671 [DBID]
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar H50416
      34 Alfa Aesar H50416
      8 Alfa Aesar H50416
      Danger Alfa Aesar H50416
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H50416
      H314 Alfa Aesar H50416
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H50416

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

Density: 1.2±0.1 g/cm3
Boiling Point: 291.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 108.4±23.1 °C
Index of Refraction: 1.519
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.86
ACD/KOC (pH 5.5): 619.70
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.86
ACD/KOC (pH 7.4): 619.70
Polar Surface Area: 26 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 171.3±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00401  (Modified Grain method)
    Subcooled liquid VP: 0.00811 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):  1271
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.68 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 :   4.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.247E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -3.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3434
   Biowin6 (MITI Non-Linear Model):   0.2532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4570
 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):  1.08 Pa (0.00811 mm Hg)
  Log Koa (Koawin est  ): 5.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  9.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  7.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7479 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.3
      Log Koc:  2.087 

 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 = 0.692 (BCF = 4.92)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        197  hours   (8.208 days)
    Half-Life from Model Lake :       2267  hours   (94.46 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.554           8.35         1000       
   Water     35.1            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 723 hr

Click to predict properties on the Chemicalize site


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