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ChemSpider 2D Image | N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-nitroaniline | C11H12N4O4

N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-nitroaniline

  • Molecular FormulaC11H12N4O4
  • Average mass264.237 Da
  • Monoisotopic mass264.085846 Da
  • ChemSpider ID3157450

More details:






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

Benzenamine, N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-nitro- [ACD/Index Name]
N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-4-nitroaniline
N-{2-[(4-Methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-nitroanilin [German] [ACD/IUPAC Name]
N-{2-[(4-Methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-nitroaniline [ACD/IUPAC Name]
N-{2-[(4-Méthyl-1,2,5-oxadiazol-3-yl)oxy]éthyl}-4-nitroaniline [French] [ACD/IUPAC Name]
N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-N-(4-nitrophenyl)amine
N-(2-((4-methyl-1,2,5-oxadiazol-3-yl)oxy)ethyl)-N-(4-nitrophenyl)amine

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

EU-0002726 [DBID]
MLS000584375 [DBID]
SMR000203538 [DBID]
ZINC04131929 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 475.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.2±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.59
ACD/KOC (pH 5.5): 344.43
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.59
ACD/KOC (pH 7.4): 344.43
Polar Surface Area: 106 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 191.1±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  61.63
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.412E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -9.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2695
   Biowin2 (Non-Linear Model)     :   0.0884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1777  (months      )
   Biowin4 (Primary Survey Model) :   3.2583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0509
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1793
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 12.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  1.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8769 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.7
      Log Koc:  2.355 

 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 = 1.558 (BCF = 36.16)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.593E+008  hours   (1.081E+007 days)
    Half-Life from Model Lake : 2.829E+009  hours   (1.179E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.99e-005       5.48         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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