ChemSpider 2D Image | Chloroxuron | C15H15ClN2O2

Chloroxuron

  • Molecular FormulaC15H15ClN2O2
  • Average mass290.745 Da
  • Monoisotopic mass290.082214 Da
  • ChemSpider ID15299

More details:






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

1982-47-4 [RN]
217-843-7 [EINECS]
3-[4-(4-Chlorophenoxy)phenyl]-1,1-dimethylurea [ACD/IUPAC Name]
3-[4-(4-Chlorophénoxy)phényl]-1,1-diméthylurée [French] [ACD/IUPAC Name]
3-[4-(4-Chlorphenoxy)phenyl]-1,1-dimethylharnstoff [German] [ACD/IUPAC Name]
Chloroxuron [BSI] [ISO] [Wiki]
Urea, N'-[4-(4-chlorophenoxy)phenyl]-N,N-dimethyl- [ACD/Index Name]
1-(4-(4-Chloro-phenoxy)phenyl)-3,3-d'methyluree [French]
1-(4-(4-Chloro-phenoxy)phenyl)-3,3-d'methyluree
1-(4-(4-Chloro-phenoxy)phenyl)-3,3-d'methyluree [French]
More...

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

C 1933 [DBID]
45389_RIEDEL [DBID]
BRN 2814275 [DBID]
C 1983 [DBID]
C-1933 [DBID]
Caswell No. 217B [DBID]
Ciba 1983 [DBID]
EPA Pesticide Chemical Code 025501 [DBID]
HSDB 980 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3700 mg kg-1, ORL-DOG LD50 10 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2384 (estimated with error: 89) NIST Spectra mainlib_52555, replib_53673
      1895 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 1982474; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1928 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 1982474; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1913.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 1982474; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1897.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 1982474; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      1914.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 1982474; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.6±27.6 °C
Index of Refraction: 1.618
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.77
ACD/KOC (pH 5.5): 1407.82
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.77
ACD/KOC (pH 7.4): 1407.82
Polar Surface Area: 42 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 228.8±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) =  4.08
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Liu,J and Qian,C (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-008  (Modified Grain method)
    MP  (exp database):  151 deg C
    VP  (exp database):  3.90E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 6.87E-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):  9.617
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.7 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9076 mg/L
    Wat Sol (Exper. database match) =  3.70
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.03E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -7.783  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5586
   Biowin2 (Non-Linear Model)     :   0.2917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1151
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3108
 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):  9.16E-006 Pa (6.87E-008 mm Hg)
  Log Koa (Koawin est  ): 11.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.0746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8791 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1277
      Log Koc:  3.106 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  4.03E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.477E+006  hours   (1.032E+005 days)
    Half-Life from Model Lake : 2.702E+007  hours   (1.126E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00412         6.96         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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