ChemSpider 2D Image | N-(4-Methoxy-2-nitrophenyl)-2-phenoxyacetamide | C15H14N2O5

N-(4-Methoxy-2-nitrophenyl)-2-phenoxyacetamide

  • Molecular FormulaC15H14N2O5
  • Average mass302.282 Da
  • Monoisotopic mass302.090271 Da
  • ChemSpider ID2106378

More details:

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

Acetamide, N-(4-methoxy-2-nitrophenyl)-2-phenoxy- [ACD/Index Name]
N-(4-Methoxy-2-nitrophenyl)-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-(4-Methoxy-2-nitrophenyl)-2-phenoxyacetamide [ACD/IUPAC Name]
N-(4-Méthoxy-2-nitrophényl)-2-phénoxyacétamide [French] [ACD/IUPAC Name]
331240-75-6 [RN]
AC1MCZFE
AGN-PC-0KLTKZ
CBKinase1_000236
CBKinase1_012636
MolPort-001-886-295
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/32527041 [DBID]
BAS 00342444 [DBID]
CBDivE_001048 [DBID]
ZINC03995467 [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: 548.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.8±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 80.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 70.93
    ACD/KOC (pH 5.5): 735.21
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.92
    ACD/KOC (pH 7.4): 735.17
    Polar Surface Area: 93 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 226.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 8.04E-008 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):  16.78
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.441E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -10.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9007
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2131  (months      )
   Biowin4 (Primary Survey Model) :   3.6678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2579
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1887
 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):  1.07E-005 Pa (8.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  4.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9490 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.5
      Log Koc:  2.752 

 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 = 1.519 (BCF = 33.04)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+009  hours   (4.395E+007 days)
    Half-Life from Model Lake : 1.151E+010  hours   (4.795E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       7.95e-005       9.18         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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