Found 1 result

Search term: (S)-2-(4-chloro-2-methylphenoxy)propanoate (Found by synonym)

ChemSpider 2D Image | (2S)-2-(4-Chloro-2-methylphenoxy)propanoate | C10H10ClO3

(2S)-2-(4-Chloro-2-methylphenoxy)propanoate

  • Molecular FormulaC10H10ClO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5315094
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(4-Chlor-2-methylphenoxy)propanoat [German] [ACD/IUPAC Name]
(2S)-2-(4-Chloro-2-methylphenoxy)propanoate [ACD/IUPAC Name]
(2S)-2-(4-Chloro-2-méthylphénoxy)propanoate [French] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, ion(1-), (2S)- [ACD/Index Name]
(2S)-2-(4-chloro-2-methylphenoxy)propionate
(S)-2-(4-chloro-2-methylphenoxy)propanoate

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

ZINC00256143 [DBID]
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. ChEBI CHEBI:75285

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.94
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Ilchmann,A et al. (1993)
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000456  (Modified Grain method)
    MP  (exp database):  95 deg C
    BP  (exp database):  298 deg C
    VP  (exp database):  3.00E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 1.48E-005 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):  168.8
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  620 mg/L (20 deg C)
        Exper. Ref:  MARTIN,H & WORTHING,CR (1977)
     Water Sol (Exper. database match) =  734 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)
     Water Sol (Exper. database match) =  860 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  471.39 mg/L
    Wat Sol (Exper. database match) =  620.00
       Exper. Ref:  MARTIN,H & WORTHING,CR (1977)
    Wat Sol (Exper. database match) =  734.00
       Exper. Ref:  TOMLIN,C (1994)
    Wat Sol (Exper. database match) =  860.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.96E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.630E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -7.395  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.8043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4720
   Biowin6 (MITI Non-Linear Model):   0.3004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1049
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3954 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.63
      Log Koc:  1.687 

 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: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  8.96E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.574E+005  hours   (3.989E+004 days)
    Half-Life from Model Lake : 1.044E+007  hours   (4.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00667         14.8         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.441           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement