ChemSpider 2D Image | (2E)-N-[2-(1-Cyclohexen-1-yl)ethyl]-3-(4-isopropylphenyl)acrylamide | C20H27NO

(2E)-N-[2-(1-Cyclohexen-1-yl)ethyl]-3-(4-isopropylphenyl)acrylamide

  • Molecular FormulaC20H27NO
  • Average mass297.435 Da
  • Monoisotopic mass297.209259 Da
  • ChemSpider ID1028135

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(1-Cyclohexen-1-yl)ethyl]-3-(4-isopropylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(1-Cyclohexen-1-yl)ethyl]-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[2-(1-Cyclohexén-1-yl)éthyl]-3-(4-isopropylphényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-[2-(Cyclohex-1-en-1-yl)ethyl]-3-(4-isopropylphenyl)acrylamide
2-Propenamide, N-[2-(1-cyclohexen-1-yl)ethyl]-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-(2-cyclohex-1-enylethyl)-3-[4-(methylethyl)phenyl]prop-2-enamide
(2E)-N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-3-(4-ISOPROPYLPHENYL)PROP-2-ENAMIDE
(2E)-N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[4-(propan-2-yl)phenyl]prop-2-enamide
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
1164467-00-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12120146 [DBID]
MLS000578848 [DBID]
SMR000197834 [DBID]
ZINC00996939 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 486.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 297.8±13.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1905.06
    ACD/KOC (pH 5.5): 7750.96
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1905.06
    ACD/KOC (pH 7.4): 7750.96
    Polar Surface Area: 29 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 293.2±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.1139
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.986E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8708
   Biowin2 (Non-Linear Model)     :   0.8863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1741
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0027
 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):  6.25E-005 Pa (4.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  1.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7464 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.4064 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.624 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.610 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.237E+005
      Log Koc:  5.350 

 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 = 3.851 (BCF = 7093)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+005  hours   (1.122E+004 days)
    Half-Life from Model Lake : 2.938E+006  hours   (1.224E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00799         0.475        1000       
   Water     4.37            900          1000       
   Soil      39.2            1.8e+003     1000       
   Sediment  56.4            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


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