ChemSpider 2D Image | Trimetazidine | C14H22N2O3

Trimetazidine

  • Molecular FormulaC14H22N2O3
  • Average mass266.336 Da
  • Monoisotopic mass266.163055 Da
  • ChemSpider ID19853

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Featured data source



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

1-((2,3,4-trimethoxyphenyl)methyl)piperazine
1-(2,3,4-Trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(2,3,4-Trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-(2,3,4-Triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1,2,3-trimethoxy-4-(piperazinylmethyl)benzene
1-[(2,3,4-Trimethoxyphenyl)methyl]piperazine
1544
225-690-2 [EINECS]
5011-34-7 [RN]
Kyurinett [Trade name]
More...

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

BAS 06612844 [DBID]
MFCD00868263 [DBID]
NCGC00016697-01 [DBID]
Prestwick0_000549 [DBID]
Prestwick1_000549 [DBID]
SPBio_002518 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.0±26.5 °C
Index of Refraction: 1.524
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.61
Polar Surface Area: 43 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 243.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-006  (Modified Grain method)
    BP  (exp database):  202.5 @ 2 mm Hg deg C
    Subcooled liquid VP: 4.95E-005 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):  5.644e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -11.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9650
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2059  (months      )
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4948
   Biowin6 (MITI Non-Linear Model):   0.2316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4444
 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):  0.0066 Pa (4.95E-005 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.9111 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.112 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4559
      Log Koc:  3.659 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+010  hours   (4.933E+008 days)
    Half-Life from Model Lake : 1.292E+011  hours   (5.382E+009 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       9.18e-007       0.67         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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