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ChemSpider 2D Image | 3-Benzyl-5-[2-fluoro-4-(1-piperidinyl)benzylidene]-2,4-imidazolidinedione | C22H22FN3O2

3-Benzyl-5-[2-fluoro-4-(1-piperidinyl)benzylidene]-2,4-imidazolidinedione

  • Molecular FormulaC22H22FN3O2
  • Average mass379.427 Da
  • Monoisotopic mass379.169617 Da
  • ChemSpider ID1019155

More details:

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

2,4-Imidazolidinedione, 5-[[2-fluoro-4-(1-piperidinyl)phenyl]methylene]-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-5-[2-fluor-4-(1-piperidinyl)benzyliden]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-Benzyl-5-[2-fluoro-4-(1-piperidinyl)benzylidene]-2,4-imidazolidinedione [ACD/IUPAC Name]
3-Benzyl-5-[2-fluoro-4-(1-pipéridinyl)benzylidène]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 466.65
ACD/KOC (pH 5.5): 2827.87
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 465.68
ACD/KOC (pH 7.4): 2822.03
Polar Surface Area: 53 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 291.4±3.0 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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-010 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):  0.1209
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -10.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3203
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7209  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3693
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4650
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 16.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  4.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.1224 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.163E+004
      Log Koc:  4.855 

 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 = 3.385 (BCF = 2425)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.336E+009  hours   (1.807E+008 days)
    Half-Life from Model Lake : 4.731E+010  hours   (1.971E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00264         1.04         1000       
   Water     2.73            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  25.2            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

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