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Search term: UWYVNMWXIYBSBP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-{3-[(10-Butyl-3-nitro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepin-1-yl)oxy]phenyl}acetamide | C25H23N3O6

N-{3-[(10-Butyl-3-nitro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepin-1-yl)oxy]phenyl}acetamide

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID3168979

More details:






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

Acetamide, N-[3-[(10-butyl-10,11-dihydro-3-nitro-11-oxodibenz[b,f][1,4]oxazepin-1-yl)oxy]phenyl]- [ACD/Index Name]
N-{3-[(10-Butyl-3-nitro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepin-1-yl)oxy]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{3-[(10-Butyl-3-nitro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepin-1-yl)oxy]phenyl}acetamide [ACD/IUPAC Name]
N-{3-[(10-Butyl-3-nitro-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazépin-1-yl)oxy]phényl}acétamide [French] [ACD/IUPAC Name]
N-[3-(10-Butyl-3-nitro-11-oxo-10,11-dihydro-dibenzo[b,f][1,4]oxazepin-1-yloxy)-phenyl]-acetamide
N-[3-(10-butyl-3-nitro-11-oxodibenzo[b,f]1,4-oxazaperhydroepinyloxy)phenyl]acetamide

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

A2806/0118647 [DBID]
EU-0086556 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 671.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 359.9±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2289.99
ACD/KOC (pH 5.5): 8842.29
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2289.99
ACD/KOC (pH 7.4): 8842.31
Polar Surface Area: 114 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 348.5±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-016  (Modified Grain method)
    Subcooled liquid VP: 2.8E-013 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):  0.006521
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -13.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0154
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0835  (months      )
   Biowin4 (Primary Survey Model) :   3.9077  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0266
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5109
 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):  3.73E-011 Pa (2.8E-013 mm Hg)
  Log Koa (Koawin est  ): 17.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+004 
       Octanol/air (Koa) model:  1.77E+005 
   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 =  41.9665 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.058 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    :  1.377E+005
      Log Koc:  5.139 

 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 = 2.714 (BCF = 517.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+012  hours   (5.753E+010 days)
    Half-Life from Model Lake : 1.506E+013  hours   (6.276E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0231          6.12         1000       
   Water     8.49            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  7.12            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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