Found 321 results

Search term: MF = 'C_{17}H_{16}Cl_{2}N_{2}O_{5}'

ChemSpider 2D Image | 4-(2,4-Dichlorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide | C17H16Cl2N2O5

4-(2,4-Dichlorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide

  • Molecular FormulaC17H16Cl2N2O5
  • Average mass399.225 Da
  • Monoisotopic mass398.043640 Da
  • ChemSpider ID1480469

More details:






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

4-(2,4-Dichlorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)-N-(2-méthoxy-5-nitrophényl)butanamide [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-(2,4-dichlorophenoxy)-N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
326901-58-0 [RN]
4-(2,4-Dichloro-phenoxy)-N-(2-methoxy-5-nitro-phenyl)-butyramide
MFCD01213518

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

ZINC02311993 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.3±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4755.80
ACD/KOC (pH 5.5): 14919.32
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4755.81
ACD/KOC (pH 7.4): 14919.33
Polar Surface Area: 93 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 283.7±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-009 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):  0.1307
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.506E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -12.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3616
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5637  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0642
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9686
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 17.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  4.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6872 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5142
      Log Koc:  3.711 

 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 = 2.893 (BCF = 780.8)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.94E+011  hours   (8.083E+009 days)
    Half-Life from Model Lake : 2.116E+012  hours   (8.818E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       5.48e-006       10.4         1000       
   Water     3.38            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  7.73            3.89e+004    0          
     Persistence Time: 8.81e+003 hr




                    

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