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ChemSpider 2D Image | 2-Butoxy-5-chlorobenzoic acid | C11H13ClO3

2-Butoxy-5-chlorobenzoic acid

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID3799026

More details:

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

27830-13-3 [RN]
2-Butoxy-5-chlorbenzoesäure [German] [ACD/IUPAC Name]
2-Butoxy-5-chlorobenzoic acid [ACD/IUPAC Name]
Acide 2-butoxy-5-chlorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-butoxy-5-chloro- [ACD/Index Name]
2-Butoxy-5-chloro-benzoic acid
2-BUTOXY-5-CHLOROBENZOIC ACID|2-BUTOXY-5-CHLOROBENZOIC ACID
2-butoxy-5-chlorobenzoicacid
2-n-Butoxy-5-chlorobenzoic acid
VS-04168

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

MFCD02729262 [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: 347.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 163.7±22.3 °C
    Index of Refraction: 1.538
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.18
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.11
    Polar Surface Area: 47 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 187.4±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) =  3.73

 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):  1.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000163 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):  20.16
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-008  atm-m3/mole
   Group Method:   8.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8735
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7835
   Biowin6 (MITI Non-Linear Model):   0.7578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2718
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 10.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1895 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107
      Log Koc:  2.029 

 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: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.044E+004  hours   (435.1 days)
    Half-Life from Model Lake :  1.14E+005  hours   (4752 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.688           16.9         1000       
   Water     20.1            360          1000       
   Soil      77.8            720          1000       
   Sediment  1.43            3.24e+003    0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


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