ChemSpider 2D Image | Monuron | C9H11ClN2O

Monuron

  • Molecular FormulaC9H11ClN2O
  • Average mass198.649 Da
  • Monoisotopic mass198.055984 Da
  • ChemSpider ID8470

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

1-(4-Chloro phenyl)-3,3-dimethyluree [French]
150-68-5 [RN]
205-766-1 [EINECS]
3-(4-Chloor-fenyl)-1,1-dimethylureum [Dutch]
3-(4-Chlorophenyl)-1,1-dimethylurea [ACD/IUPAC Name]
3-(4-Chlorophényl)-1,1-diméthylurée [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1,1-dimethylharnstoff [German] [ACD/IUPAC Name]
3-(4-Chlor-phenyl)-1,1-dimethyl-harnstoff [German]
3-(4-Cloro-fenil)-1,1-dimetil-urea [Italian]
I99GAK5X1D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

332992_ALDRICH [DBID]
36174_RIEDEL [DBID]
BRN 2097922 [DBID]
Caswell No. 583 [DBID]
CCRIS 898 [DBID]
EPA Pesticide Chemical Code 035501 [DBID]
HSDB 1036 [DBID]
MFCD00018556 [DBID]
NCGC00091194-01 [DBID]
NCI-C02846 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-40-50/53 Alfa Aesar L13455
      36/37-60-61 Alfa Aesar L13455
      9 Alfa Aesar L13455
      H351-H400-H410-H302 Alfa Aesar L13455
      HARMFUL TO THE ENVIRONMENT / HARMFUL Alfa Aesar L13455
      P281-P273-P301+P312-P308+P313-P405-P501a Alfa Aesar L13455
      Warning Alfa Aesar L13455
    • Chemical Class:

      A member of the class of phhenylureas that is urea in which one of the nitrogens is substituted by a <ital>p</ital>-chlorophenyl group while the other is substituted by two methyl groups. ChEBI CHEBI:38214
  • Gas Chromatography
    • Retention Index (Kovats):

      1622 (estimated with error: 89) NIST Spectra mainlib_233860, replib_117218, replib_202057
    • Retention Index (Normal Alkane):

      1530.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 55 C; End T: 210 C; End time: 30 min; Start time: 2 min; CAS no: 150685; Active phase: DB-1; Data type: Normal alkane RI; Authors: Albanis, T.A.; Hela, D.G., Multi-residue pesticide analysis in environmental water samples using solid-phase extraction discs and gas chromatography with flame thermionic and mass-selective detection, J. Chromatogr. A, 707, 1995, 283-292.) NIST Spectra nist ri
      1535.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 150685; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) 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: 358.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.8±25.7 °C
Index of Refraction: 1.595
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.21
ACD/KOC (pH 5.5): 266.82
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.21
ACD/KOC (pH 7.4): 266.82
Polar Surface Area: 32 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 158.2±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) =  2.03
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-006  (Modified Grain method)
    MP  (exp database):  170.5 deg C
    VP  (exp database):  5.03E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 1.38E-005 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):  979.8
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  230 mg/L (25 deg C)
        Exper. Ref:  BAILEY,GW ET AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.31 mg/L
    Wat Sol (Exper. database match) =  230.00
       Exper. Ref:  BAILEY,GW ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.72E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -7.631  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4706
   Biowin2 (Non-Linear Model)     :   0.1385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1071
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.000914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.0681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5701 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.27
      Log Koc:  1.915 

 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 = 0.794 (BCF = 6.22)
       log Kow used: 1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  5.72E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.443E+006  hours   (6.011E+004 days)
    Half-Life from Model Lake : 1.574E+007  hours   (6.558E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00566         17.6         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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