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Search term: MF = 'C_{17}H_{23}NO'

ChemSpider 2D Image | (2E)-N-Cyclopentyl-3-(4-isopropylphenyl)acrylamide | C17H23NO

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

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID631651
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Cyclopentyl-3-(4-isopropylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Cyclopentyl-3-(4-isopropylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-Cyclopentyl-3-(4-isopropylphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-cyclopentyl-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-cyclopentyl-3-[4-(methylethyl)phenyl]prop-2-enamide
(2E)-N-cyclopentyl-3-[4-(propan-2-yl)phenyl]prop-2-enamide
(E)-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
463325-60-2 [RN]
MFCD01033947
N-Cyclopentyl-3-(4-isopropyl-phenyl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11451401 [DBID]
ZINC00128713 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 443.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 270.4±11.7 °C
Index of Refraction: 1.546
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 751.11
ACD/KOC (pH 5.5): 3981.36
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 751.11
ACD/KOC (pH 7.4): 3981.36
Polar Surface Area: 29 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 250.5±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-007  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  2.957
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.646E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9417
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1826 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.8426 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.800 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): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7150
      Log Koc:  3.854 

 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 = 2.782 (BCF = 605.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.099E+005  hours   (2.541E+004 days)
    Half-Life from Model Lake : 6.654E+006  hours   (2.772E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0119          4.84         1000       
   Water     10.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  8.08            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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