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Search term: MF = 'C_{13}H_{16}ClFN_{2}O'
ChemSpider 2D Image | 1-(4-Chloro-2-fluorophenyl)-3-cyclohexylurea | C13H16ClFN2O

1-(4-Chloro-2-fluorophenyl)-3-cyclohexylurea

  • Molecular FormulaC13H16ClFN2O
  • Average mass270.730 Da
  • Monoisotopic mass270.093506 Da
  • ChemSpider ID3724802

More details:

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

1-(4-Chlor-2-fluorphenyl)-3-cyclohexylharnstoff [German] [ACD/IUPAC Name]
1-(4-Chloro-2-fluorophenyl)-3-cyclohexylurea [ACD/IUPAC Name]
1-(4-Chloro-2-fluorophényl)-3-cyclohexylurée [French] [ACD/IUPAC Name]
Urea, N-(4-chloro-2-fluorophenyl)-N'-cyclohexyl- [ACD/Index Name]
[(4-chloro-2-fluorophenyl)amino]-N-cyclohexylcarboxamide
1-(4-Chloro-2-fluoro-phenyl)-3-cyclohexyl-urea
3-(4-chloro-2-fluorophenyl)-1-cyclohexylurea
MFCD02606197
N-(4-chloro-2-fluorophenyl)-N'-cyclohexylurea

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.2±27.9 °C
Index of Refraction: 1.559
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.14
ACD/KOC (pH 5.5): 1728.53
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.12
ACD/KOC (pH 7.4): 1728.36
Polar Surface Area: 41 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 215.1±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.9E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.95
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3738
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9873  (months      )
   Biowin4 (Primary Survey Model) :   3.3053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0660
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4131
 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):  0.00253 Pa (1.9E-005 mm Hg)
  Log Koa (Koawin est  ): 11.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.041 
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3028 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.7
      Log Koc:  2.700 

 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 = 2.601 (BCF = 398.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+006  hours   (5.776E+004 days)
    Half-Life from Model Lake : 1.512E+007  hours   (6.301E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00326         10.6         1000       
   Water     8.13            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.91            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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