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Search term: IQBZNHSGUHPINO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(1,3-Dioxo-2-azaspiro[4.5]dec-2-yl)-N-(2-fluoro-5-nitrophenyl)acetamide | C17H18FN3O5

2-(1,3-Dioxo-2-azaspiro[4.5]dec-2-yl)-N-(2-fluoro-5-nitrophenyl)acetamide

  • Molecular FormulaC17H18FN3O5
  • Average mass363.340 Da
  • Monoisotopic mass363.123047 Da
  • ChemSpider ID6488616

More details:

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

2-(1,3-Dioxo-2-azaspiro[4.5]dec-2-yl)-N-(2-fluor-5-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-2-azaspiro[4.5]dec-2-yl)-N-(2-fluoro-5-nitrophenyl)acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-2-azaspiro[4.5]déc-2-yl)-N-(2-fluoro-5-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-Azaspiro[4.5]decane-2-acetamide, N-(2-fluoro-5-nitrophenyl)-1,3-dioxo- [ACD/Index Name]

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

ZINC07046750 [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: 629.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.44
ACD/KOC (pH 5.5): 391.79
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.43
ACD/KOC (pH 7.4): 391.70
Polar Surface Area: 112 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 254.0±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-014  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  38.52
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.961E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -13.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2605
 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):  4.23E-009 Pa (3.17E-011 mm Hg)
  Log Koa (Koawin est  ): 15.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  710 
       Octanol/air (Koa) model:  826 
   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 =  33.1866 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.868 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    :  1.046E+004
      Log Koc:  4.019 

 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 = 0.865 (BCF = 7.325)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+012  hours   (5.969E+010 days)
    Half-Life from Model Lake : 1.563E+013  hours   (6.512E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000178        7.74         1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.095           3.89e+004    0          
     Persistence Time: 3.09e+003 hr

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