ChemSpider 2D Image | (2E)-3-(4-tert-Butylphenyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acrylamide | C21H29NO

(2E)-3-(4-tert-Butylphenyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acrylamide

  • Molecular FormulaC21H29NO
  • Average mass311.461 Da
  • Monoisotopic mass311.224915 Da
  • ChemSpider ID1106489
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-(4-tert-Butylphenyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acrylamide
(2E)-N-[2-(1-Cyclohexen-1-yl)ethyl]-3-[4-(2-methyl-2-propanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(1-Cyclohexen-1-yl)ethyl]-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-[2-(1-Cyclohexén-1-yl)éthyl]-3-[4-(2-méthyl-2-propanyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-(1-cyclohexen-1-yl)ethyl]-3-[4-(1,1-dimethylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-tert-butylphenyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]prop-2-enamide
(E)-3-(4-TERT-BUTYLPHENYL)-N-(2-CYCLOHEXEN-1-YLETHYL)PROP-2-ENAMIDE
(E)-3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
3-(4-tert-Butyl-phenyl)-N-(2-cyclohex-1-enyl-ethyl)-acrylamide
3-(4-tert-butylphenyl)-N-[2-(1-cyclohexen-1-yl)ethyl]acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01149013 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 485.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 298.8±13.7 °C
Index of Refraction: 1.550
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9635.16
ACD/KOC (pH 5.5): 24730.69
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9635.16
ACD/KOC (pH 7.4): 24730.69
Polar Surface Area: 29 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 309.8±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  0.03866
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.456E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -6.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6255
   Biowin2 (Non-Linear Model)     :   0.3903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2102
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3351
 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):  4.19E-005 Pa (3.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  2.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6632 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.3232 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.985 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): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232E+005
      Log Koc:  5.510 

 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 = 4.200 (BCF = 1.585e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+005  hours   (8645 days)
    Half-Life from Model Lake : 2.264E+006  hours   (9.432E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.00484         0.476        1000       
   Water     2.12            1.44e+003    1000       
   Soil      34.5            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.31e+003 hr




                    

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