ChemSpider 2D Image | SIDURON | C14H20N2O

SIDURON

  • Molecular FormulaC14H20N2O
  • Average mass232.321 Da
  • Monoisotopic mass232.157562 Da
  • ChemSpider ID15300

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

1-(2-Methylcyclohexyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(2-Methylcyclohexyl)-3-phenylurea [ACD/IUPAC Name]
1-(2-Méthylcyclohexyl)-3-phénylurée [French] [ACD/IUPAC Name]
1982-49-6 [RN]
217-844-2 [EINECS]
3-(2-METHYLCYCLOHEXYL)-1-PHENYLUREA
513S964LJO
MFCD00072453
SIDURON
Siduron, Cis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2725940 [DBID]
34373_RIEDEL [DBID]
Caswell No. 733A [DBID]
EPA Pesticide Chemical Code 035509 [DBID]
F2TC9A0FTD [DBID]
H 1318 [DBID]
HSDB 1764 [DBID]
NSC 131951 [DBID]
NSC131951 [DBID]
PS373_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2113 (estimated with error: 83) NIST Spectra mainlib_52349, replib_11121
    • Retention Index (Normal Alkane):

      2123.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 1982496; 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
      2128.5 (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: 1982496; 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
      2135.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 1982496; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) 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: 341.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 121.5±20.5 °C
Index of Refraction: 1.552
Molar Refractivity: 69.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.17
ACD/KOC (pH 5.5): 1843.43
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.15
ACD/KOC (pH 7.4): 1843.32
Polar Surface Area: 41 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 216.4±5.0 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) =  3.86
    Log Kow (Exper. database match) =  3.80
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-006  (Modified Grain method)
    MP  (exp database):  135.5 deg C
    VP  (exp database):  4.00E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 4.95E-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):  16.81
       log Kow used: 3.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  18 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.836 mg/L
    Wat Sol (Exper. database match) =  18.00
       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 :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.79E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (exp database)
  Log Kaw used:  -8.557  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7650
   Biowin2 (Non-Linear Model)     :   0.8189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1663
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0964
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 12.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4461 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.8
      Log Koc:  2.491 

 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 = 2.226 (BCF = 168.3)
       log Kow used: 3.80 (expkow database)

 Volatilization from Water:
    Henry LC:  6.79E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.314E+007  hours   (5.476E+005 days)
    Half-Life from Model Lake : 1.434E+008  hours   (5.974E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.000511        3.98         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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