ChemSpider 2D Image | 1-Methyl-3-(2,4,5-trimethoxy-3-methylbenzyl)-2,5-piperazinedione | C16H22N2O5

1-Methyl-3-(2,4,5-trimethoxy-3-methylbenzyl)-2,5-piperazinedione

  • Molecular FormulaC16H22N2O5
  • Average mass322.356 Da
  • Monoisotopic mass322.152863 Da
  • ChemSpider ID114305

More details:

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

1-Methyl-3-(2,4,5-trimethoxy-3-methylbenzyl)-2,5-piperazindion [German] [ACD/IUPAC Name]
1-Methyl-3-(2,4,5-trimethoxy-3-methylbenzyl)-2,5-piperazinedione [ACD/IUPAC Name]
1-Méthyl-3-(2,4,5-triméthoxy-3-méthylbenzyl)-2,5-pipérazinedione [French] [ACD/IUPAC Name]
1-Methyl-3-(2,4,5-trimethoxy-3-methylbenzyl)piperazine-2,5-dione
2,5-Piperazinedione, 1-methyl-3-[(2,4,5-trimethoxy-3-methylphenyl)methyl]- [ACD/Index Name]
120040-38-2 [RN]
1-methyl-3-(2,4,5-trimethoxy-3-methylphenylmethyl)-2,5-piperazinedione
1-Mtmp
2,5-Piperazinedione, 1-methyl-3-((2,4,5-trimethoxy-3-methylphenyl)methyl)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.2±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.36
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.36
Polar Surface Area: 77 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 273.1±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-011  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  682.7
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8470.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.275E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -11.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5194
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0543  (months      )
   Biowin4 (Primary Survey Model) :   3.8878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6199
   Biowin6 (MITI Non-Linear Model):   0.3651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7535
 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):  1.17E-006 Pa (8.75E-009 mm Hg)
  Log Koa (Koawin est  ): 11.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  0.0393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9104 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1410
      Log Koc:  3.149 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+010  hours   (4.751E+008 days)
    Half-Life from Model Lake : 1.244E+011  hours   (5.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000159        1.81         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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