ChemSpider 2D Image | N,N-Dimethyl-N-phenylurea | C9H12N2O

N,N-Dimethyl-N-phenylurea

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID7279

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

N,N-Dimethyl-N-phenylurea
1,1-Dimethyl-3-phenylharnstoff [German] [ACD/IUPAC Name]
1,1-dimethyl-3-phenyl-urea
1,1-Dimethyl-3-phenylurea [ACD/IUPAC Name]
1,1-Diméthyl-3-phénylurée [French] [ACD/IUPAC Name]
101-42-8 [RN]
1-Phenyl-3,3-dimethylurea
202-941-4 [EINECS]
Acide N,N-diméthyl-N'-phénylcarbamimidique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45494_RIEDEL [DBID]
BRN 2208535 [DBID]
C11224 [DBID]
Caswell No. 457 [DBID]
EPA Pesticide Chemical Code 035507 [DBID]
HSDB 6639 [DBID]
Maybridge4_003841 [DBID]
MLS000861661 [DBID]
NCGC00163883-01 [DBID]
NCGC00163883-02 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a phenyl group while the other is substituted by two methyl groups. I t is a herbicide used for the control of weeds in beetroot as well as various vegetable and ornamental crops. ChEBI CHEBI:5013
  • Gas Chromatography
    • Retention Index (Kovats):

      1442 (estimated with error: 83) NIST Spectra mainlib_151463, replib_52402
    • Retention Index (Normal Alkane):

      1620.6 (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: 101428; 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
      1585.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 101428; 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
      1624.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 101428; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 276.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 120.9±22.6 °C
Index of Refraction: 1.524
Molar Refractivity: 49.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 159.9±7.0 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) =  1.38
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-005  (Modified Grain method)
    MP  (exp database):  133.5 deg C
    VP  (exp database):  3.75E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000444 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):  9529
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4030 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1737.6 mg/L
    Wat Sol (Exper. database match) =  4030.00
       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 :   9.71E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.01E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -7.085  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2655
   Biowin6 (MITI Non-Linear Model):   0.1715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.0592 Pa (0.000444 mm Hg)
  Log Koa (Koawin est  ): 8.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  2.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7732 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.8
      Log Koc:  1.706 

 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: 0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.733E+005  hours   (1.555E+004 days)
    Half-Life from Model Lake : 4.072E+006  hours   (1.697E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0425          5.73         1000       
   Water     35.3            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 585 hr




                    

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