ChemSpider 2D Image | (2E)-3-(2,6-Dichlorophenyl)-N,N-diisobutylacrylamide | C17H23Cl2NO

(2E)-3-(2,6-Dichlorophenyl)-N,N-diisobutylacrylamide

  • Molecular FormulaC17H23Cl2NO
  • Average mass328.277 Da
  • Monoisotopic mass327.115662 Da
  • ChemSpider ID4783846

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2,6-Dichlorophenyl)-N,N-diisobutylacrylamide [ACD/IUPAC Name]
(2E)-3-(2,6-Dichlorophényl)-N,N-diisobutylacrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2,6-Dichlorphenyl)-N,N-diisobutylacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(2,6-dichlorophenyl)-N,N-bis(2-methylpropyl)-, (2E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 457.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.2±25.9 °C
Index of Refraction: 1.549
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2368.28
ACD/KOC (pH 5.5): 9057.63
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2368.28
ACD/KOC (pH 7.4): 9057.64
Polar Surface Area: 20 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 291.5±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-007  (Modified Grain method)
    Subcooled liquid VP: 9.92E-006 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):  0.1415
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.189E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -6.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4366
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0063  (months      )
   Biowin4 (Primary Survey Model) :   3.2489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0894
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5677
 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):  0.00132 Pa (9.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0757 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5090 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  53.1690 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.414 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): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.006E+004
      Log Koc:  4.779 

 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 = 3.602 (BCF = 4003)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.77E+005  hours   (1.154E+004 days)
    Half-Life from Model Lake : 3.022E+006  hours   (1.259E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0105          4.26         1000       
   Water     3.89            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  39.5            1.3e+004     0          
     Persistence Time: 4.15e+003 hr

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