ChemSpider 2D Image | (2E)-2-Methyl-3-(4-nitrophenyl)-1-(1-piperidinyl)-2-propen-1-one | C15H18N2O3

(2E)-2-Methyl-3-(4-nitrophenyl)-1-(1-piperidinyl)-2-propen-1-one

  • Molecular FormulaC15H18N2O3
  • Average mass274.315 Da
  • Monoisotopic mass274.131744 Da
  • ChemSpider ID4766997

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Methyl-3-(4-nitrophenyl)-1-(1-piperidinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-2-Methyl-3-(4-nitrophenyl)-1-(1-piperidinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-2-Méthyl-3-(4-nitrophényl)-1-(1-pipéridinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 2-methyl-3-(4-nitrophenyl)-1-(1-piperidinyl)-, (2E)- [ACD/Index Name]
1-(2-Methyl-3-(4-nitrophenyl)-1-oxo-2-propenyl)piperidine
2-methyl-3-(4-nitrophenyl)-1-(piperidin-1-yl)prop-2-en-1-one
76691-33-3 [RN]
80888-68-2 [RN]
Piperidine, 1-(2-methyl-3-(4-nitrophenyl)-1-oxo-2-propenyl)-
PIPERIDINE,1-(2-METHYL-3-(4-NITROPHENYL)-1-OXO-2-ALLYL)-

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

BRN 4476800 [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: 453.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.1±22.9 °C
Index of Refraction: 1.604
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.57
ACD/KOC (pH 5.5): 679.80
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.57
ACD/KOC (pH 7.4): 679.80
Polar Surface Area: 66 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 225.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-007  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  12.39
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.176E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5221
   Biowin2 (Non-Linear Model)     :   0.3309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0807
 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):  0.000625 Pa (4.69E-006 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0048 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4396 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+004
      Log Koc:  4.024 

 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 = 1.783 (BCF = 60.69)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+008  hours   (4.976E+006 days)
    Half-Life from Model Lake : 1.303E+009  hours   (5.428E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       7.41e-005       1.37         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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