ChemSpider 2D Image | 3-(2,6-Dichlorophenyl)-N-nonylacrylamide | C18H25Cl2NO

3-(2,6-Dichlorophenyl)-N-nonylacrylamide

  • Molecular FormulaC18H25Cl2NO
  • Average mass342.303 Da
  • Monoisotopic mass341.131317 Da
  • ChemSpider ID4334809

More details:






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

2-Propenamide, 3-(2,6-dichlorophenyl)-N-nonyl- [ACD/Index Name]
3-(2,6-Dichlorophenyl)-N-nonylacrylamide [ACD/IUPAC Name]
3-(2,6-Dichlorophényl)-N-nonylacrylamide [French] [ACD/IUPAC Name]
3-(2,6-Dichlorphenyl)-N-nonylacrylamid [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.9±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 92536.16
ACD/KOC (pH 5.5): 124872.02
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 92536.16
ACD/KOC (pH 7.4): 124872.02
Polar Surface Area: 29 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 308.8±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.34E-007 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):  0.01917
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -6.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5383
   Biowin2 (Non-Linear Model)     :   0.2062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2655
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1591
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  6.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6517 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.3117 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.157 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.963 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.235E+005
      Log Koc:  5.349 

 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 = 2.809 (BCF = 644.5)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.528E+005  hours   (1.47E+004 days)
    Half-Life from Model Lake : 3.849E+006  hours   (1.604E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.0324          5.09         1000       
   Water     2.37            900          1000       
   Soil      38              1.8e+003     1000       
   Sediment  59.6            8.1e+003     0          
     Persistence Time: 3.35e+003 hr




                    

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