ChemSpider 2D Image | 2-(2,5-Dichlorophenoxy)-N-(2-nitrophenyl)propanamide | C15H12Cl2N2O4

2-(2,5-Dichlorophenoxy)-N-(2-nitrophenyl)propanamide

  • Molecular FormulaC15H12Cl2N2O4
  • Average mass355.173 Da
  • Monoisotopic mass354.017426 Da
  • ChemSpider ID2733231

More details:

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

2-(2,5-Dichlorophenoxy)-N-(2-nitrophenyl)propanamide [ACD/IUPAC Name]
2-(2,5-Dichlorophénoxy)-N-(2-nitrophényl)propanamide [French] [ACD/IUPAC Name]
2-(2,5-Dichlorphenoxy)-N-(2-nitrophenyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,5-dichlorophenoxy)-N-(2-nitrophenyl)- [ACD/Index Name]
2-(2,5-Dichloro-phenoxy)-N-(2-nitro-phenyl)-propionamide
2-(2,5-dichlorophenoxy)-N-{2-nitrophenyl}propanamide
514816-62-7 [RN]
AC1MRH3J
AGN-PC-0KVBW3
AKOS003794120
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40641736 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 554.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.4±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2723.49
    ACD/KOC (pH 5.5): 10010.57
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2723.43
    ACD/KOC (pH 7.4): 10010.33
    Polar Surface Area: 84 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 243.5±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.3322
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2506
   Biowin2 (Non-Linear Model)     :   0.0257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7192  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1906
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4858
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 13.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  16.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3744 E-12 cm3/molecule-sec
      Half-Life =     0.696 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3511
      Log Koc:  3.545 

 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 = 2.771 (BCF = 589.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.272E+007  hours   (3.863E+006 days)
    Half-Life from Model Lake : 1.012E+009  hours   (4.215E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000854        16.7         1000       
   Water     3.58            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.58            3.89e+004    0          
     Persistence Time: 8.55e+003 hr

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