ChemSpider 2D Image | Phenylahistin | C20H22N4O2

Phenylahistin

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID7974262

  • 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

(3S,6Z)-3-Benzyl-6-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylen}-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6Z)-3-Benzyl-6-{[5-(2-methyl-3-buten-2-yl)-1H-imidazol-4-yl]methylene}-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6Z)-3-Benzyl-6-{[5-(2-méthyl-3-butén-2-yl)-1H-imidazol-4-yl]méthylène}-2,5-pipérazinedione [French] [ACD/IUPAC Name]
(3S,6Z)-3-benzyl-6-{[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene}piperazine-2,5-dione
2,5-Piperazinedione, 3-[[5-(1,1-dimethyl-2-propen-1-yl)-1H-imidazol-4-yl]methylene]-6-(phenylmethyl)-, (3Z,6S)- [ACD/Index Name]
Phenylahistin [Wiki]
(-)-Phenylahistin
(S)-3-Benzyl-6-[1-[5-(1,1-dimethyl-allyl)-1H-imidazol-4-yl]-meth-(Z)-ylidene]-piperazine-2,5-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL319291/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 717.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 388.0±32.9 °C
Index of Refraction: 1.616
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.02
ACD/KOC (pH 5.5): 197.21
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.06
ACD/KOC (pH 7.4): 230.75
Polar Surface Area: 87 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 287.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-016  (Modified Grain method)
    Subcooled liquid VP: 6.79E-013 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):  53.15
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1379.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.752E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.5359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0221
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5239
 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):  9.05E-011 Pa (6.79E-013 mm Hg)
  Log Koa (Koawin est  ): 14.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+004 
       Octanol/air (Koa) model:  97.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3122 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.413E+004
      Log Koc:  4.382 

 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 = 1.161 (BCF = 14.49)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.765E+010  hours   (2.819E+009 days)
    Half-Life from Model Lake :  7.38E+011  hours   (3.075E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.0495          1.92         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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