ChemSpider 2D Image | (2E)-2-Cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylamide | C21H29N3O

(2E)-2-Cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylamide

  • Molecular FormulaC21H29N3O
  • Average mass339.474 Da
  • Monoisotopic mass339.231049 Da
  • ChemSpider ID4795146

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-diméthyl-1H-pyrrol-3-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
(E)-2-cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
2-Cyano-N-cyclohexyl-3-(1-cyclopentyl-2,5-dimethyl-1H-pyrrol-3-yl)-acrylamide
340287-97-0 [RN]

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

ZINC04599825 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.8±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 101.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1342.49
    ACD/KOC (pH 5.5): 6033.33
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1342.48
    ACD/KOC (pH 7.4): 6033.28
    Polar Surface Area: 58 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 292.9±7.0 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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-011  (Modified Grain method)
    Subcooled liquid VP: 5.69E-009 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):  0.0209
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.049 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 :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.699E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2124
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1627  (months      )
   Biowin4 (Primary Survey Model) :   3.3611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6455
 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):  7.59E-007 Pa (5.69E-009 mm Hg)
  Log Koa (Koawin est  ): 17.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  6.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2331 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.01E+004
      Log Koc:  4.700 

 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 = 4.052 (BCF = 1.127e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.651E+009  hours   (3.188E+008 days)
    Half-Life from Model Lake : 8.346E+010  hours   (3.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       8.11e-005       1.09         1000       
   Water     2.04            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement