ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide | C15H12Cl2N2O4

2-(2,4-Dichlorophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide

  • Molecular FormulaC15H12Cl2N2O4
  • Average mass355.173 Da
  • Monoisotopic mass354.017426 Da
  • ChemSpider ID260702

More details:

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

2-(2,4-Dichlorophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-(4-méthyl-2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-(4-methyl-2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2,4-dichlorophenoxy)-N-(4-methyl-2-nitrophenyl)- [ACD/Index Name]
2-(2,4-Dichloro-phenoxy)-N-(4-methyl-2-nitro-phenyl)-acetamide
2-(2,4-dichlorophenoxy)-N-{2-nitro-4-methylphenyl}acetamide
339303-79-6 [RN]
LKJBIEDLNAMERY-UHFFFAOYSA-N

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

A1227/0056560 [DBID]
AG-205/34701023 [DBID]
BIM-0006518.P001 [DBID]
CBMicro_006414 [DBID]
NSC164587 [DBID]
ZINC04379924 [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: 563.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.6±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2944.16
ACD/KOC (pH 5.5): 10584.68
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2944.03
ACD/KOC (pH 7.4): 10584.23
Polar Surface Area: 84 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 242.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.2574
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3053
   Biowin2 (Non-Linear Model)     :   0.0449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6443  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0577
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4907
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  26.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1445 E-12 cm3/molecule-sec
      Half-Life =     1.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3440
      Log Koc:  3.537 

 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 = 2.871 (BCF = 742.4)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+008  hours   (4.649E+006 days)
    Half-Life from Model Lake : 1.217E+009  hours   (5.071E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00105         31.5         1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.3             3.89e+004    0          
     Persistence Time: 8.73e+003 hr

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