ChemSpider 2D Image | 10-Butyl-3-nitro-1-[4-(3-oxobutyl)phenoxy]dibenzo[b,f][1,4]oxazepin-11(10H)-one | C27H26N2O6

10-Butyl-3-nitro-1-[4-(3-oxobutyl)phenoxy]dibenzo[b,f][1,4]oxazepin-11(10H)-one

  • Molecular FormulaC27H26N2O6
  • Average mass474.505 Da
  • Monoisotopic mass474.179077 Da
  • ChemSpider ID3479522

More details:

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

10-Butyl-3-nitro-1-[4-(3-oxobutyl)phenoxy]dibenzo[b,f][1,4]oxazepin-11(10H)-on [German] [ACD/IUPAC Name]
10-Butyl-3-nitro-1-[4-(3-oxobutyl)phenoxy]dibenzo[b,f][1,4]oxazepin-11(10H)-one [ACD/IUPAC Name]
10-Butyl-3-nitro-1-[4-(3-oxobutyl)phénoxy]dibenzo[b,f][1,4]oxazépin-11(10H)-one [French] [ACD/IUPAC Name]
Dibenz[b,f][1,4]oxazepin-11(10H)-one, 10-butyl-3-nitro-1-[4-(3-oxobutyl)phenoxy]- [ACD/Index Name]
10-Butyl-3-nitro-1-[4-(3-oxo-butyl)-phenoxy]-10H-dibenzo[b,f][1,4]oxazepin-11-one
10-butyl-3-nitro-1-[4-(3-oxobutyl)phenoxy]dibenzo[b,f]1,4-oxazaperhydroepin-11-one

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

A2828/0119470 [DBID]
EU-0086584 [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: 624.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.6±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2024.29
ACD/KOC (pH 5.5): 8095.18
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2024.29
ACD/KOC (pH 7.4): 8095.18
Polar Surface Area: 102 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 378.4±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-015  (Modified Grain method)
    Subcooled liquid VP: 6.1E-012 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):  0.000985
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00097468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.130E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -13.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8605
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0115  (months      )
   Biowin4 (Primary Survey Model) :   3.5927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0273
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4307
 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):  8.13E-010 Pa (6.1E-012 mm Hg)
  Log Koa (Koawin est  ): 18.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E+003 
       Octanol/air (Koa) model:  2.42E+006 
   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 =  27.2763 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.706 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    :  9.296E+004
      Log Koc:  4.968 

 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 = 3.379 (BCF = 2395)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.577E+012  hours   (1.074E+011 days)
    Half-Life from Model Lake : 2.811E+013  hours   (1.171E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000494        9.41         1000       
   Water     4.91            1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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