Found 1284 results

Search term: MF = 'C_{15}H_{13}ClO_{4}'
ChemSpider 2D Image | 3-(4-CHLOROPHENOXYMETHYL)-4-METHOXYBENZOIC ACID | C15H13ClO4

3-(4-CHLOROPHENOXYMETHYL)-4-METHOXYBENZOIC ACID

  • Molecular FormulaC15H13ClO4
  • Average mass292.714 Da
  • Monoisotopic mass292.050232 Da
  • ChemSpider ID1034205

More details:

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

3-(4-CHLOROPHENOXYMETHYL)-4-METHOXYBENZOIC ACID
3-[(4-Chlorophenoxy)methyl]-4-methoxybenzoic acid [ACD/IUPAC Name]
3-[(4-Chlorphenoxy)methyl]-4-methoxybenzoesäure [German] [ACD/IUPAC Name]
438221-04-6 [RN]
Acide 3-[(4-chlorophénoxy)méthyl]-4-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(4-chlorophenoxy)methyl]-4-methoxy- [ACD/Index Name]
3-((4-Chlorophenoxy)methyl)-4-methoxybenzoic acid
3-(4-Chloro-phenoxymethyl)-4-methoxy-benzoic acid
AC1LNYER
AGN-PC-0K2BAH
More...

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

AK-968/41170066 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 450.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 226.0±27.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 71.55
    ACD/KOC (pH 5.5): 355.41
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 8.11
    Polar Surface Area: 56 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 222.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  2.419
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59088 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 :   2.27E-011  atm-m3/mole
   Group Method:   3.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -9.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.9771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6171
   Biowin6 (MITI Non-Linear Model):   0.4212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3005
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  6.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0262 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.3
      Log Koc:  2.689 

 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: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.035E+006  hours   (1.265E+005 days)
    Half-Life from Model Lake : 3.311E+007  hours   (1.38E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0031          11.1         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6.02            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement