ChemSpider 2D Image | (2E)-N-(2-Isopropyl-6-methylphenyl)-3-phenylacrylamide | C19H21NO

(2E)-N-(2-Isopropyl-6-methylphenyl)-3-phenylacrylamide

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID636766
  • Double-bond stereo - Double-bond stereo


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

(2E)-N-(2-Isopropyl-6-methylphenyl)-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2-Isopropyl-6-methylphenyl)-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-(2-Isopropyl-6-méthylphényl)-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-methyl-6-(1-methylethyl)phenyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-(2-ISOPROPYL-6-METHYLPHENYL)-3-PHENYLPROP-2-ENAMIDE
(2E)-N-[2-methyl-6-(propan-2-yl)phenyl]-3-phenylprop-2-enamide
(2E)-N-[6-methyl-2-(methylethyl)phenyl]-3-phenylprop-2-enamide
(E)-N-(2-methyl-6-propan-2-ylphenyl)-3-phenylprop-2-enamide
307539-57-7 [RN]
C19H21NO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13028944 [DBID]
ZINC00140373 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 452.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 277.0±13.7 °C
Index of Refraction: 1.619
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 975.72
ACD/KOC (pH 5.5): 4801.09
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 975.87
ACD/KOC (pH 7.4): 4801.83
Polar Surface Area: 29 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 257.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  6.666
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0621
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1183
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0364
 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):  8.88E-005 Pa (6.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0338 
       Octanol/air (Koa) model:  0.175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.55 
       Mackay model           :  0.73 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9111 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.5711 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.477 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.433 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): 0.64 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.469E+004
      Log Koc:  4.392 

 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 = 2.352 (BCF = 224.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.127E+006  hours   (1.303E+005 days)
    Half-Life from Model Lake : 3.411E+007  hours   (1.421E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00557         2.65         1000       
   Water     11.3            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.43            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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