ChemSpider 2D Image | fenamidone | C17H17N3OS

fenamidone

  • Molecular FormulaC17H17N3OS
  • Average mass311.401 Da
  • Monoisotopic mass311.109222 Da
  • ChemSpider ID8578637
  • defined stereocentres - 1 of 1 defined stereocentres


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(5S)-3,5-Dihydro-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)-4H-imidazol-4-one
(5S)-3-Anilino-5-methyl-2-(methylsulfanyl)-5-phenyl-3,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
(5S)-3-Anilino-5-methyl-2-(methylsulfanyl)-5-phenyl-3,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
(5S)-3-Anilino-5-méthyl-2-(méthylsulfanyl)-5-phényl-3,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
(5S)-3-Anilino-5-methyl-2-(methylthio)-5-phenyl-3,5-dihydro-4H-imidazol-4-one
(5S)-5-Methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamino)-3,5-dihydro-4H-imidazol-4-one
(S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one
(S)-1-Anilino-4-methyl-2-methylthio-4-phenylimidazolin-5-one
161326-34-7 [RN]
4H-Imidazol-4-one, 3,5-dihydro-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)-, (5S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33965_RIEDEL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Hydrazine; Ether; Amide; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3836
    • Chemical Class:

      A member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the <stereo>S</stereo>-enantiomer). A fungicide effective against <ital>Oomycete</ital> diseases such as downy mildew and certain leaf spot diseases. ChEBI CHEBI:83258
      A member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the S-enantiomer). A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83258

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 443.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.7±29.6 °C
Index of Refraction: 1.638
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.12
ACD/KOC (pH 5.5): 1046.35
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.12
ACD/KOC (pH 7.4): 1046.36
Polar Surface Area: 70 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 256.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  11.95
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.549E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -11.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6715
   Biowin2 (Non-Linear Model)     :   0.6134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4366
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1752
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 15.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  600 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2449 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.739E+004
      Log Koc:  4.573 

 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 = 1.955 (BCF = 90.18)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.664E+010  hours   (1.527E+009 days)
    Half-Life from Model Lake : 3.997E+011  hours   (1.665E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       2.05e-006       3.93         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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