ChemSpider 2D Image | (2E)-3-(4-Isopropylphenyl)-N-(2-methylcyclohexyl)acrylamide | C19H27NO

(2E)-3-(4-Isopropylphenyl)-N-(2-methylcyclohexyl)acrylamide

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID4648754
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Isopropylphenyl)-N-(2-methylcyclohexyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)-N-(2-methylcyclohexyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphényl)-N-(2-méthylcyclohexyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2-methylcyclohexyl)-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-(2-methylcyclohexyl)-3-[4-(methylethyl)phenyl]prop-2-enamide
(2E)-N-(2-methylcyclohexyl)-3-[4-(propan-2-yl)phenyl]prop-2-enamide
(E)-3-(4-isopropylphenyl)-N-(2-methylcyclohexyl)acrylamide
(E)-N-(2-methylcyclohexyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
347365-90-6 [RN]
C19H27NO
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 461.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 283.0±11.7 °C
Index of Refraction: 1.537
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3005.42
ACD/KOC (pH 5.5): 10741.87
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3005.42
ACD/KOC (pH 7.4): 10741.87
Polar Surface Area: 29 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 283.6±5.0 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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.3432
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.570E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -6.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.9024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1301
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9818
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6518 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  55.3118 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.321 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): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.18E+004
      Log Koc:  4.339 

 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 = 3.482 (BCF = 3032)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.637E+005  hours   (1.515E+004 days)
    Half-Life from Model Lake : 3.967E+006  hours   (1.653E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0192          4.11         1000       
   Water     6.21            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 2.45e+003 hr




                    

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