ChemSpider 2D Image | 2-(2,4-Dibromophenoxy)-N-(3,4-dimethoxyphenyl)propanamide | C17H17Br2NO4

2-(2,4-Dibromophenoxy)-N-(3,4-dimethoxyphenyl)propanamide

  • Molecular FormulaC17H17Br2NO4
  • Average mass459.129 Da
  • Monoisotopic mass456.952423 Da
  • ChemSpider ID10015805

More details:

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

2-(2,4-Dibromophenoxy)-N-(3,4-dimethoxyphenyl)propanamide [ACD/IUPAC Name]
2-(2,4-Dibromophénoxy)-N-(3,4-diméthoxyphényl)propanamide [French] [ACD/IUPAC Name]
2-(2,4-Dibromphenoxy)-N-(3,4-dimethoxyphenyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dibromophenoxy)-N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
791831-95-3 [RN]
AGN-PC-00H9K4
KXGVIMDZSVTBTA-UHFFFAOYSA-N
MCULE-6095320646
MolPort-002-840-816

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

AO-548/43179473 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 565.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.5±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1242.98
    ACD/KOC (pH 5.5): 5709.70
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1242.99
    ACD/KOC (pH 7.4): 5709.76
    Polar Surface Area: 57 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 288.2±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):  515.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.1338
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.168E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9142
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1749
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  2.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2830 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6782
      Log Koc:  3.831 

 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 = 2.897 (BCF = 788.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.026E+009  hours   (3.761E+008 days)
    Half-Life from Model Lake : 9.846E+010  hours   (4.103E+009 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       2.5e-005        1.96         1000       
   Water     3.39            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  7.73            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

    Click to predict properties on the Chemicalize site


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