ChemSpider 2D Image | (6Z)-1-Methyl-6-(2,4,5-trimethoxy-3-methylbenzylidene)-2,5-piperazinedione | C16H20N2O5

(6Z)-1-Methyl-6-(2,4,5-trimethoxy-3-methylbenzylidene)-2,5-piperazinedione

  • Molecular FormulaC16H20N2O5
  • Average mass320.340 Da
  • Monoisotopic mass320.137207 Da
  • ChemSpider ID4943480
  • Double-bond stereo - Double-bond stereo


More details:






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

(6Z)-1-Methyl-6-(2,4,5-trimethoxy-3-methylbenzyliden)-2,5-piperazindion [German] [ACD/IUPAC Name]
(6Z)-1-Methyl-6-(2,4,5-trimethoxy-3-methylbenzylidene)-2,5-piperazinedione [ACD/IUPAC Name]
(6Z)-1-Méthyl-6-(2,4,5-triméthoxy-3-méthylbenzylidène)-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 1-methyl-6-[(2,4,5-trimethoxy-3-methylphenyl)methylene]-, (6Z)- [ACD/Index Name]
120040-29-1 [RN]
2,5-Piperazinedione, 1-methyl-6-((2,4,5-trimethoxy-3-methylphenyl)methylene)-, (Z)-
4-Mtmp

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

Density: 1.2±0.1 g/cm3
Boiling Point: 605.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.7±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.95
ACD/KOC (pH 5.5): 75.55
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.95
ACD/KOC (pH 7.4): 75.55
Polar Surface Area: 77 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 262.6±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-011  (Modified Grain method)
    Subcooled liquid VP: 6.56E-009 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):  3877
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18260 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.262E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -11.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4657
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1336  (months      )
   Biowin4 (Primary Survey Model) :   3.9592  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6753
   Biowin6 (MITI Non-Linear Model):   0.4471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7446
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 12.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  0.398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2946 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1440
      Log Koc:  3.158 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+010  hours   (1.027E+009 days)
    Half-Life from Model Lake :  2.69E+011  hours   (1.121E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.66e-005       2.47         1000       
   Water     47.5            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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