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Search term: MF = 'C_{26}H_{27}N_{3}O_{6}'
ChemSpider 2D Image | N,N'-(4-Nitro-1,3-phenylene)bis(2-phenoxybutanamide) | C26H27N3O6

N,N'-(4-Nitro-1,3-phenylene)bis(2-phenoxybutanamide)

  • Molecular FormulaC26H27N3O6
  • Average mass477.509 Da
  • Monoisotopic mass477.189972 Da
  • ChemSpider ID2206899

More details:

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

Butanamide, N,N'-(4-nitro-1,3-phenylene)bis[2-phenoxy- [ACD/Index Name]
N,N'-(4-Nitro-1,3-phenylen)bis(2-phenoxybutanamid) [German] [ACD/IUPAC Name]
N,N'-(4-Nitro-1,3-phenylene)bis(2-phenoxybutanamide) [ACD/IUPAC Name]
N,N'-(4-Nitro-1,3-phénylène)bis(2-phénoxybutanamide) [French] [ACD/IUPAC Name]
548446-63-5 [RN]
MFCD03402847
N,N'-(4-nitrobenzene-1,3-diyl)bis(2-phenoxybutanamide)
N-[2-NITRO-5-(2-PHENOXYBUTANAMIDO)PHENYL]-2-PHENOXYBUTANAMIDE
N-[2-nitro-5-(2-phenoxybutanoylamino)phenyl]-2-phenoxybutanamide
N-[2-Nitro-5-(2-phenoxy-butyrylamino)-phenyl]-2-phenoxy-butyramide
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 733.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 397.7±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 132.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.32
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5465.43
    ACD/KOC (pH 5.5): 16481.01
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5464.76
    ACD/KOC (pH 7.4): 16478.95
    Polar Surface Area: 122 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 371.0±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-017  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.008935
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.380E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -12.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1555
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7937  (months      )
   Biowin4 (Primary Survey Model) :   3.6253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1472
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4008
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 18.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  6E+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 =  82.3435 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.559 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    :  1.972E+005
      Log Koc:  5.295 

 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 = 3.499 (BCF = 3158)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.537E+011  hours   (1.89E+010 days)
    Half-Life from Model Lake : 4.949E+012  hours   (2.062E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0341          3.12         1000       
   Water     5.27            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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