ChemSpider 2D Image | mactanamide | C19H20N2O4

mactanamide

  • Molecular FormulaC19H20N2O4
  • Average mass340.373 Da
  • Monoisotopic mass340.142303 Da
  • ChemSpider ID10184062

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,6S)-6-Benzyl-3-(2,6-dihydroxybenzyl)-1-methyl-2,5-piperazindion [German] [ACD/IUPAC Name]
(3S,6S)-6-Benzyl-3-(2,6-dihydroxybenzyl)-1-methyl-2,5-piperazinedione [ACD/IUPAC Name]
(3S,6S)-6-Benzyl-3-(2,6-dihydroxybenzyl)-1-méthyl-2,5-pipérazinedione [French] [ACD/IUPAC Name]
2,5-Piperazinedione, 3-[(2,6-dihydroxyphenyl)methyl]-1-methyl-6-(phenylmethyl)-, (3S,6S)- [ACD/Index Name]
mactanamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 365.4±29.6 °C
Index of Refraction: 1.629
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 79.44
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.63
Polar Surface Area: 90 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 260.0±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-015  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  7163
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -16.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4748
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0609
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9277
 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):  8.59E-011 Pa (6.44E-013 mm Hg)
  Log Koa (Koawin est  ): 17.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+004 
       Octanol/air (Koa) model:  5.98E+004 
   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 = 243.2979 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.832E+004
      Log Koc:  4.993 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.303E+015  hours   (9.596E+013 days)
    Half-Life from Model Lake : 2.513E+016  hours   (1.047E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       1.54e-005       1.06         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement