ChemSpider 2D Image | (3E,4S)-3-Benzylidene-4-(1-methyl-1H-imidazol-4-yl)-2-pyrrolidinone | C15H15N3O

(3E,4S)-3-Benzylidene-4-(1-methyl-1H-imidazol-4-yl)-2-pyrrolidinone

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID4947232

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3E,4S)-3-Benzyliden-4-(1-methyl-1H-imidazol-4-yl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
(3E,4S)-3-Benzylidene-4-(1-methyl-1H-imidazol-4-yl)-2-pyrrolidinone [ACD/IUPAC Name]
(3E,4S)-3-Benzylidène-4-(1-méthyl-1H-imidazol-4-yl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
(3E,4S)-4-(1-Methyl-1H-imidazol-4-yl)-3-(phenylmethylene)-2-pyrrolidinone
2-Pyrrolidinone, 4-(1-methyl-1H-imidazol-4-yl)-3-(phenylmethylene)-, (3E,4S)- [ACD/Index Name]
50656-82-1 [RN]
(-)-Anantine
2-Pyrrolidinone, 4-(1-methyl-1H-imidazol-4-yl)-3-(phenylmethylene)-, (S-(E))-
39368-46-2 [RN]
anantine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 579.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.69
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 75.30
Polar Surface Area: 47 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 205.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-010  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  471.4
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.942E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -10.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0199
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1593
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5361
 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):  7.8E-006 Pa (5.85E-008 mm Hg)
  Log Koa (Koawin est  ): 12.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8346 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 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): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4311
      Log Koc:  3.635 

 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 = 0.817 (BCF = 6.558)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+009  hours   (8.072E+007 days)
    Half-Life from Model Lake : 2.113E+010  hours   (8.806E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000101        1.01         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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