ChemSpider 2D Image | Phenoxymethylpenilloic Acid | C15H20N2O4S

Phenoxymethylpenilloic Acid

  • Molecular FormulaC15H20N2O4S
  • Average mass324.395 Da
  • Monoisotopic mass324.114380 Da
  • ChemSpider ID3398788

More details:

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

4847-29-4 [RN]
4-Thiazolidinecarboxylic acid, 5,5-dimethyl-2-[[(2-phenoxyacetyl)amino]methyl]- [ACD/Index Name]
5,5-DIMETHYL-2-[(2-PHENOXYACETAMIDO)METHYL]-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
5,5-Dimethyl-2-{[(phenoxyacetyl)amino]methyl}-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-{[(phenoxyacetyl)amino]methyl}-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
Acide 5,5-diméthyl-2-{[(2-phénoxyacétyl)amino]méthyl}-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
Phenoxymethylpenilloic Acid
1056372-58-7 [RN]
4-Thiazolidinecarboxylicacid, 5,5-dimethyl-2-[[(2-phenoxyacetyl)amino]methyl]-
5,5-Dimethyl-2-((2-phenoxyacetamido)methyl)thiazolidine-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 604.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 319.3±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 263.3±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-013  (Modified Grain method)
    Subcooled liquid VP: 9.53E-010 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):  15.02
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4472.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.475E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -14.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1058
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5166
   Biowin6 (MITI Non-Linear Model):   0.1051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1888
 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):  1.27E-007 Pa (9.53E-010 mm Hg)
  Log Koa (Koawin est  ): 13.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.6 
       Octanol/air (Koa) model:  8.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.9746 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.7
      Log Koc:  2.566 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.112E+012  hours   (3.38E+011 days)
    Half-Life from Model Lake : 8.849E+013  hours   (3.687E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.25e-006       1.15         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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