ChemSpider 2D Image | 2-(2,4-Dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-(3-fluorophenyl)acetamide | C16H18FN3O3

2-(2,4-Dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-(3-fluorophenyl)acetamide

  • Molecular FormulaC16H18FN3O3
  • Average mass319.331 Da
  • Monoisotopic mass319.133209 Da
  • ChemSpider ID1946746

More details:

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

1,3-Diazaspiro[4.5]decane-3-acetamide, N-(3-fluorophenyl)-2,4-dioxo- [ACD/Index Name]
2-(2,4-Dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-(3-fluorophenyl)acetamide [ACD/IUPAC Name]
2-(2,4-Dioxo-1,3-diazaspiro[4.5]déc-3-yl)-N-(3-fluorophényl)acétamide [French] [ACD/IUPAC Name]
2-(2,4-Dioxo-1,3-diazaspiro[4.5]dec-3-yl)-N-(3-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
849620-63-9 [RN]

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

ZINC03505311 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.42
ACD/KOC (pH 5.5): 269.17
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.39
ACD/KOC (pH 7.4): 268.58
Polar Surface Area: 79 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 234.2±5.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  292.4
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1883
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8202  (months      )
   Biowin4 (Primary Survey Model) :   3.4525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1547
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0218
 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):  3.84E-008 Pa (2.88E-010 mm Hg)
  Log Koa (Koawin est  ): 14.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.1 
       Octanol/air (Koa) model:  29 
   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 =  33.6252 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.817 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    :  798.2
      Log Koc:  2.902 

 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 = 0.661 (BCF = 4.582)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.576E+010  hours   (3.573E+009 days)
    Half-Life from Model Lake : 9.356E+011  hours   (3.898E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000508        7.63         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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