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ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-(3-methoxybenzyl)-2-imidazolidinone | C17H17FN2O2

1-(4-Fluorophenyl)-3-(3-methoxybenzyl)-2-imidazolidinone

  • Molecular FormulaC17H17FN2O2
  • Average mass300.328 Da
  • Monoisotopic mass300.127411 Da
  • ChemSpider ID2948962

More details:






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

1-(4-Fluorophenyl)-3-(3-methoxybenzyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-(3-méthoxybenzyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-3-(3-methoxybenzyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
2-Imidazolidinone, 1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]- [ACD/Index Name]
1-(4-fluorophenyl)-3-(3-methoxybenzyl)tetrahydro-2H-imidazol-2-one
1-(4-fluorophenyl)-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one
866149-39-5 [RN]
MFCD04126413 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.48
ACD/KOC (pH 5.5): 1428.97
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.48
ACD/KOC (pH 7.4): 1428.98
Polar Surface Area: 33 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 238.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-007  (Modified Grain method)
    Subcooled liquid VP: 3.6E-006 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):  28.22
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -8.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0735
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0704  (months      )
   Biowin4 (Primary Survey Model) :   3.5050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0812
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0763
 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):  0.00048 Pa (3.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.184 
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3133 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3814
      Log Koc:  3.581 

 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 = 1.677 (BCF = 47.56)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+007  hours   (8.646E+005 days)
    Half-Life from Model Lake : 2.264E+008  hours   (9.432E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000313        3.7          1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.321           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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