ChemSpider 2D Image | (3Z,6Z)-3,6-Dibenzylidene-5-methoxy-3,6-dihydro-2(1H)-pyrazinone | C19H16N2O2

(3Z,6Z)-3,6-Dibenzylidene-5-methoxy-3,6-dihydro-2(1H)-pyrazinone

  • Molecular FormulaC19H16N2O2
  • Average mass304.342 Da
  • Monoisotopic mass304.121185 Da
  • ChemSpider ID4533457

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,6Z)-3,6-Dibenzyliden-5-methoxy-3,6-dihydro-2(1H)-pyrazinon [German] [ACD/IUPAC Name]
(3Z,6Z)-3,6-Dibenzylidene-5-methoxy-3,6-dihydro-2(1H)-pyrazinone [ACD/IUPAC Name]
(3Z,6Z)-3,6-Dibenzylidène-5-méthoxy-3,6-dihydro-2(1H)-pyrazinone [French] [ACD/IUPAC Name]
2(1H)-Pyrazinone, 3,6-dihydro-5-methoxy-3,6-bis(phenylmethylene)-, (3Z,6Z)- [ACD/Index Name]
(Z,Z)-3,6-Dihydro-5-methoxy-3,6-bis(phenylmethylene)-2(1H)-pyrazinone
111451-12-8 [RN]
2(1H)-Pyrazinone, 3,6-dihydro-5-methoxy-3,6-bis(phenylmethylene)-, (Z,Z)-
3,6-Dibenzylidene-2-methoxy-3,6-dihydropyrazin-5-one
Neihumicin
Neihumycin

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

NSC617674 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 265.74
ACD/KOC (pH 5.5): 1891.37
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.29
ACD/KOC (pH 7.4): 1895.26
Polar Surface Area: 51 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 265.2±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  11.12
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0690
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0283
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4763
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  26.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3849 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.57E+004
      Log Koc:  4.410 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+009  hours   (5.592E+007 days)
    Half-Life from Model Lake : 1.464E+010  hours   (6.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000249        2.15         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.9             8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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