ChemSpider 2D Image | (2E)-2-Cyano-3-(4-hydroxy-3,5-diisopropylphenyl)acrylamide | C16H20N2O2

(2E)-2-Cyano-3-(4-hydroxy-3,5-diisopropylphenyl)acrylamide

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID4943507

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-(4-hydroxy-3,5-diisopropylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-(4-hydroxy-3,5-diisopropylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-(4-hydroxy-3,5-diisopropylphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
106392-48-7 [RN]
2-Propenamide, 2-cyano-3-(4-hydroxy-3,5-bis(1-methylethyl)phenyl)-
2-PROPENAMIDE,2-CYANO-3-(4-HYDROXY-3,5-BIS(ISOPROPYL)PHENYL)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504173/
MFCD31544351
ST271

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

ST 271 [DBID]
ST-271 [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: 468.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 237.1±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.46
    ACD/KOC (pH 5.5): 1112.21
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.29
    ACD/KOC (pH 7.4): 1110.71
    Polar Surface Area: 87 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 239.5±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  177
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9302.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.944E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -14.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3602
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1692
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3965
 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):  3.09E-006 Pa (2.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6588 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.048E+004
      Log Koc:  4.021 

 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 = 1.388 (BCF = 24.42)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.165E+012  hours   (1.735E+011 days)
    Half-Life from Model Lake : 4.543E+013  hours   (1.893E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       9.46e-008       13.1         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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