ChemSpider 2D Image | (2E)-N-Cyclohexyl-3-(4-isopropylphenyl)acrylamide | C18H25NO

(2E)-N-Cyclohexyl-3-(4-isopropylphenyl)acrylamide

  • Molecular FormulaC18H25NO
  • Average mass271.397 Da
  • Monoisotopic mass271.193604 Da
  • ChemSpider ID737489
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Cyclohexyl-3-(4-isopropylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Cyclohexyl-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-Cyclohexyl-3-(4-isopropylphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-cyclohexyl-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-CYCLOHEXYL-3-(4-ISOPROPYLPHENYL)PROP-2-ENAMIDE
(2E)-N-cyclohexyl-3-[4-(methylethyl)phenyl]prop-2-enamide
(2E)-N-cyclohexyl-3-[4-(propan-2-yl)phenyl]prop-2-enamide
(E)-N-cyclohexyl-3-(4-propan-2-ylphenyl)prop-2-enamide
1164504-51-1 [RN]
MFCD03378246
More...

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

AK-968/41925286 [DBID]
MLS000672974 [DBID]
SMR000272193 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 279.2±11.7 °C
Index of Refraction: 1.542
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1310.43
ACD/KOC (pH 5.5): 5929.83
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1310.43
ACD/KOC (pH 7.4): 5929.83
Polar Surface Area: 29 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 266.8±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.9385
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8832
   Biowin2 (Non-Linear Model)     :   0.9186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1787
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0617
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9625 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  53.6225 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.519 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.394 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): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+004
      Log Koc:  4.120 

 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 = 3.160 (BCF = 1446)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+005  hours   (1.96E+004 days)
    Half-Life from Model Lake : 5.133E+006  hours   (2.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0158          4.22         1000       
   Water     8.5             900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 2.11e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement