ChemSpider 2D Image | Fenobam | C11H11ClN4O2

Fenobam

  • Molecular FormulaC11H11ClN4O2
  • Average mass266.684 Da
  • Monoisotopic mass266.057068 Da
  • ChemSpider ID142953

More details:

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

1-(3-Chlorophenyl)-3-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(1-méthyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)urée [French] [ACD/IUPAC Name]
1-(3-chlorophenyl)-3-[(2E)-1-methyl-4-oxoimidazolidin-2-ylidene]urea
1-(3-Chlorphenyl)-3-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)harnstoff [German] [ACD/IUPAC Name]
57653-26-6 [RN]
Fenobam [Wiki]
FENOBAM ANHYDROUS
Fenobamum [Latin]
MFCD00868019 [MDL number]
N-(3-chlorophenyl)-N'-(4,5-dihydro-1-methyl-4-oxo-1H-imidazole-2-yl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

078RCY7I27 [DBID]
4065 [DBID]
UNII:078RCY7I27 [DBID]
F0430_SIGMA [DBID]
UNII-078RCY7I27 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2386
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0286
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 2386
      Glutamate (Metabotropic) Receptors Tocris Bioscience 2386
      Potent and selective mGlu5 antagonist Tocris Bioscience 2386
      Potent and selective non-competitive mGlu5 antagonist that displays inverse agonist properties; blocks mGlu5 constitutive activity in vitro (IC50 = 87 nM). Acts at an allosteric modulatory site shared with MPEP and binds the mGlu5 receptor with Kd values of 54 and 31 nM for rat and human receptors respectively. Displays anxiolytic activity following oral administration in vivo; also exhibits analgesic properties. Tocris Bioscience 2386
      Potent and selective non-competitive mGlu5 antagonist that displays inverse agonist properties; blocks mGlu5 constitutive activity in vitro (IC50 = 87 nM). Acts at an allosteric modulatory site shared with MPEP and binds the mGlu5 receptor with Kd values of 54 and 31 nM for rat and human receptors respectively. Displays anxiolytic activity following oral administration in vivo; also exhibits analg esic properties. Tocris Bioscience 2386
      Potent, selective and non-competitive mGlu<sub>5</sub> receptor antagonist. Acts at allosteric modulatory site (K<sub>d</sub> values are 54 and 31 nM at rat and human mGlu<sub>5</sub> receptors respectively). Shows inverse agonist properties on receptor basal activity (IC<sub>50</sub> value = 84 nM). Displays analgesic, anxiolytic and antidepressant effects. Orally active. Hello Bio HB0286
      Potent, selective, non-competitive mGlu<sub>5</sub> antagonist Hello Bio HB0286
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group I (mGlu<sub>5</sub>, mGlu<sub>1</sub>) Hello Bio HB0286

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.45
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 73.27
Polar Surface Area: 74 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 180.7±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-007 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):  655.7
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4382
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0221
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1475
 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):  5.57E-005 Pa (4.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0538 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4424 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  931.6
      Log Koc:  2.969 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.106E+012  hours   (3.794E+011 days)
    Half-Life from Model Lake : 9.934E+013  hours   (4.139E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.38e-009       2.51         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

Click to predict properties on the Chemicalize site


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