ChemSpider 2D Image | (2E)-N-(2,6-Diisopropylphenyl)-3-(3-nitrophenyl)acrylamide | C21H24N2O3

(2E)-N-(2,6-Diisopropylphenyl)-3-(3-nitrophenyl)acrylamide

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID1001899

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2,6-Diisopropylphenyl)-3-(3-nitrophenyl)acrylamide
2-propenamide, N-[2,6-bis(1-methylethyl)phenyl]-3-(3-nitrophenyl)-, (2E)-
(2E)-N-[2,6-bis(methylethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
N-(2,6-diisopropylphenyl)-3-(3-nitrophenyl)acrylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.3±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7080.63
ACD/KOC (pH 5.5): 19836.23
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7081.33
ACD/KOC (pH 7.4): 19838.21
Polar Surface Area: 75 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 303.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.2413
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.639E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.3410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0468  (months      )
   Biowin4 (Primary Survey Model) :   3.2992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3453
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2419
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  135 
   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 =  86.2914 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.9514 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.487 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.443 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.682E+004
      Log Koc:  4.939 

 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 = 2.911 (BCF = 814.4)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.042E+008  hours   (2.101E+007 days)
    Half-Life from Model Lake :   5.5E+009  hours   (2.292E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00113         2.67         1000       
   Water     7.27            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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