ChemSpider 2D Image | 2,4-Dichloro-N-[4-(pentyloxy)phenyl]benzamide | C18H19Cl2NO2

2,4-Dichloro-N-[4-(pentyloxy)phenyl]benzamide

  • Molecular FormulaC18H19Cl2NO2
  • Average mass352.255 Da
  • Monoisotopic mass351.079285 Da
  • ChemSpider ID1278626

More details:

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

2,4-Dichlor-N-[4-(pentyloxy)phenyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[4-(pentyloxy)phenyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[4-(pentyloxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[4-(pentyloxy)phenyl]- [ACD/Index Name]
(2,4-dichlorophenyl)-N-(4-pentyloxyphenyl)carboxamide
2,4-dichloro-N-(4-pentoxyphenyl)benzamide
2,4-Dichloro-N-(4-pentyloxy-phenyl)-benzamide
301306-38-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD00392605

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

BAS 00800872 [DBID]
ZINC01781037 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.1±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8790.90
    ACD/KOC (pH 5.5): 23159.49
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8790.30
    ACD/KOC (pH 7.4): 23157.91
    Polar Surface Area: 38 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 282.2±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-010  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  0.04219
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.6811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1935  (months      )
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2540
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3197
 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):  8.28E-006 Pa (6.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  52.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8866 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8008
      Log Koc:  3.904 

 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 = 3.946 (BCF = 8838)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.934E+006  hours   (3.722E+005 days)
    Half-Life from Model Lake : 9.746E+007  hours   (4.061E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.00597         9.92         1000       
   Water     2.36            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 5.17e+003 hr

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