ChemSpider 2D Image | MCPB | C11H13ClO3

MCPB

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID6938

More details:






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

(4-Chloro-2-methylphenoxy)butyric acid
2,4-MCPB
202-365-3 [EINECS]
4-(2-Methyl-4-chlorophenoxy) butyric acid (MCPB)
4-(4-Chlor-2-methylphenoxy)butansäure [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)butanoic acid [ACD/IUPAC Name]
4-(MCB)
94-81-5 [RN]
Acide 4-(4-chloro-2-méthylphénoxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(4-chloro-2-methylphenoxy)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36145_RIEDEL [DBID]
AJ-087/13102034 [DBID]
BRN 2215202 [DBID]
Caswell No. 558 [DBID]
CCRIS 1463 [DBID]
EPA Pesticide Chemical Code 019201 [DBID]
EU-0069075 [DBID]
HSDB 1737 [DBID]
NSC 102796 [DBID]
NSC102796 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid that is butyric acid substituted by a 2-methyl-4-chlorophenoxy group at position 4. ChEBI CHEBI:81806
  • Gas Chromatography
    • Retention Index (Kovats):

      1817 (estimated with error: 89) NIST Spectra mainlib_239107, replib_52383, replib_53669, replib_157314, replib_362940
      1820 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 94815; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 368, 1986, 265-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1866.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 94815; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 191.5±25.1 °C
Index of Refraction: 1.538
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 20.84
ACD/KOC (pH 5.5): 162.27
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 47 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 185.8±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-005  (Modified Grain method)
    MP  (exp database):  100 deg C
    BP  (exp database):  > 280 @ 760 mm Hg deg C
    VP  (exp database):  4.33E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 2.39E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  78.45
       log Kow used: 3.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  48 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.017 mg/L
    Wat Sol (Exper. database match) =  48.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-009  atm-m3/mole
   Group Method:   7.39E-009  atm-m3/mole
   Exper Database: 2.71E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -6.955  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7155
   Biowin2 (Non-Linear Model)     :   0.7711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6288
   Biowin6 (MITI Non-Linear Model):   0.5295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2185
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  0.007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2429 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.1
      Log Koc:  2.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.267E+005  hours   (1.361E+004 days)
    Half-Life from Model Lake : 3.564E+006  hours   (1.485E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0193          12.7         1000       
   Water     11.9            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.859           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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