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Search term: MF = 'C_{15}H_{13}ClO_{4}'
ChemSpider 2D Image | 2-[4-(2-Chlorophenoxy)phenoxy]propanoic acid | C15H13ClO4

2-[4-(2-Chlorophenoxy)phenoxy]propanoic acid

  • Molecular FormulaC15H13ClO4
  • Average mass292.714 Da
  • Monoisotopic mass292.050232 Da
  • ChemSpider ID4295845

More details:

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

2-[4-(2-Chlorophenoxy)phenoxy]propanoic acid [ACD/IUPAC Name]
2-[4-(2-Chlorphenoxy)phenoxy]propansäure [German] [ACD/IUPAC Name]
40843-35-4 [RN]
Acide 2-[4-(2-chlorophénoxy)phénoxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[4-(2-chlorophenoxy)phenoxy]- [ACD/Index Name]
2-(4-(2-Chlorophenoxy)phenoxy)propanoic acid
2-[4-(2-CHLOROPHENOXY)PHENOXY]-PROPANOIC ACID
Propanoic acid,2-[4-(2-chlorophenoxy)phenoxy]-
Propanoicacid,2-[4-(2-chlorophenoxy)phenoxy]-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 205.4±25.9 °C
Index of Refraction: 1.585
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 10.55
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 224.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 4.22E-006 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):  27.93
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.911 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 :   3.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -7.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.8783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7999  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4346
   Biowin6 (MITI Non-Linear Model):   0.1849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0322
 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):  0.000563 Pa (4.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00533 
       Octanol/air (Koa) model:  0.0678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7998 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.1
      Log Koc:  2.668 

 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: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+006  hours   (1.156E+005 days)
    Half-Life from Model Lake : 3.027E+007  hours   (1.261E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00326         9.24         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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