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ChemSpider 2D Image | fenoxycarb | C17H19NO4

fenoxycarb

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID46739

More details:



Featured data source



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

[2-(4-Phénoxyphénoxy)éthyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
[2-(4-Phenoxyphenoxy)ethyl]carbamic acid ethyl ester
276-696-7 [EINECS]
72490-01-8 [RN]
carbamic acid, [2-(4-phenoxyphenoxy)ethyl]-, ethyl ester
Carbamic acid, N-[2-(4-phenoxyphenoxy)ethyl]-, ethyl ester [ACD/Index Name]
Ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate [ACD/IUPAC Name]
Ethyl 2-(4-phenoxyphenoxy)ethylcarbamate
Ethyl hydrogen [2-(4-phenoxyphenoxy)ethyl]carbonimidate [ACD/IUPAC Name]
More...

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

CHEBI:5009 [DBID]
. [DBID]
34343_RIEDEL [DBID]
ABG 6215 [DBID]
AI3-29460 [DBID]
C11078 [DBID]
Caswell No. 652C [DBID]
EPA Pesticide Chemical Code 125301 [DBID]
HSDB 6635 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2396 (estimated with error: 89) NIST Spectra mainlib_291950, replib_290216, replib_320508, replib_320564
    • Retention Index (Lee):

      370.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 79127803; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2458.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 79127803; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 457.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.2±24.6 °C
Index of Refraction: 1.548
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 552.81
ACD/KOC (pH 5.5): 3196.98
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 552.80
ACD/KOC (pH 7.4): 3196.92
Polar Surface Area: 57 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 262.3±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) =  4.24
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-006  (Modified Grain method)
    MP  (exp database):  53 deg C
    VP  (exp database):  6.00E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 1.14E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.565
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)
     Water Sol (Exper. database match) =  6 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2987 mg/L
    Wat Sol (Exper. database match) =  6.00
       Exper. Ref:  SHIU,WY ET AL. (1990)
    Wat Sol (Exper. database match) =  6.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.30E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.848E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -7.790  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0755
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3852
   Biowin6 (MITI Non-Linear Model):   0.3273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  0.302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3002 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8269
      Log Koc:  3.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.757E-005  L/mol-sec
  Kb Half-Life at pH 8:    1250.236  years  
  Kb Half-Life at pH 7: 1.250E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.611 (BCF = 408.3)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  4.3E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.364E+006  hours   (9.848E+004 days)
    Half-Life from Model Lake : 2.579E+007  hours   (1.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00301         3.93         1000       
   Water     10.6            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.01            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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