ChemSpider 2D Image | (2Z)-2-Cyano-N-cyclohexyl-3-(4-isopropylphenyl)acrylamide | C19H24N2O

(2Z)-2-Cyano-N-cyclohexyl-3-(4-isopropylphenyl)acrylamide

  • Molecular FormulaC19H24N2O
  • Average mass296.407 Da
  • Monoisotopic mass296.188873 Da
  • ChemSpider ID733886

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Cyan-N-cyclohexyl-3-(4-isopropylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-N-cyclohexyl-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]
(2Z)-2-Cyano-N-cyclohexyl-3-(4-isopropylphényl)acrylamide [French] [ACD/IUPAC Name]
(2Z)-2-cyano-N-cyclohexyl-3-[4-(propan-2-yl)phenyl]prop-2-enamide
2-Propenamide, 2-cyano-N-cyclohexyl-3-[4-(1-methylethyl)phenyl]-, (2Z)- [ACD/Index Name]
(2Z)-2-CYANO-N-CYCLOHEXYL-3-(4-ISOPROPYLPHENYL)PROP-2-ENAMIDE
(Z)-2-cyano-N-cyclohexyl-3-(4-propan-2-ylphenyl)prop-2-enamide
2-Cyano-N-cyclohexyl-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]
341537-22-2 [RN]
MFCD01417562
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37053151 [DBID]
ZINC00368727 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1173.94
ACD/KOC (pH 5.5): 5480.91
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1173.93
ACD/KOC (pH 7.4): 5480.85
Polar Surface Area: 53 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 276.5±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 9.44E-008 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):  0.1999
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.078 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.849E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1782
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1698
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9882
 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):  1.26E-005 Pa (9.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0889 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7985
      Log Koc:  3.902 

 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 = 3.397 (BCF = 2496)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+008  hours   (9.191E+006 days)
    Half-Life from Model Lake : 2.406E+009  hours   (1.003E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000325        6.93         1000       
   Water     6.44            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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