ChemSpider 2D Image | 2-[3-(4-Fluorophenyl)-2-oxo-1,4-diazaspiro[4.6]undec-3-en-1-yl]-N-(3-methoxyphenyl)acetamide | C24H26FN3O3

2-[3-(4-Fluorophenyl)-2-oxo-1,4-diazaspiro[4.6]undec-3-en-1-yl]-N-(3-methoxyphenyl)acetamide

  • Molecular FormulaC24H26FN3O3
  • Average mass423.480 Da
  • Monoisotopic mass423.195831 Da
  • ChemSpider ID5521215

More details:

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

1,4-Diazaspiro[4.6]undec-3-ene-1-acetamide, 3-(4-fluorophenyl)-N-(3-methoxyphenyl)-2-oxo- [ACD/Index Name]
2-[3-(4-Fluorophenyl)-2-oxo-1,4-diazaspiro[4.6]undec-3-en-1-yl]-N-(3-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[3-(4-Fluorophényl)-2-oxo-1,4-diazaspiro[4.6]undéc-3-én-1-yl]-N-(3-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[3-(4-Fluorphenyl)-2-oxo-1,4-diazaspiro[4.6]undec-3-en-1-yl]-N-(3-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(3-(4-fluorophenyl)-2-oxo-1,4-diazaspiro[4.6]undec-3-en-1-yl)-N-(3-methoxyphenyl)acetamide
872206-24-1 [RN]

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

ZINC04315225 [DBID]

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: 1.615
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 891.22
ACD/KOC (pH 5.5): 4437.29
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 935.62
ACD/KOC (pH 7.4): 4658.36
Polar Surface Area: 71 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 333.3±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-011 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):  0.03449
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -7.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1042
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4777  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2197
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9930
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 13.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  9.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0468 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.043E+005
      Log Koc:  5.310 

 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 = 3.630 (BCF = 4264)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.547E+006  hours   (1.894E+005 days)
    Half-Life from Model Lake :  4.96E+007  hours   (2.067E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00875         1.54         1000       
   Water     2.39            4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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