ChemSpider 2D Image | Ethyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-1-piperidinecarboxylate | C13H21N5O4

Ethyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-1-piperidinecarboxylate

  • Molecular FormulaC13H21N5O4
  • Average mass311.337 Da
  • Monoisotopic mass311.159363 Da
  • ChemSpider ID846575

More details:

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

1-Piperidinecarboxylic acid, 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-, ethyl ester [ACD/Index Name]
4-[(4,6-Diméthoxy-1,3,5-triazin-2-yl)amino]-1-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-1-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-1-piperidincarboxylat [German] [ACD/IUPAC Name]

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

ChemDiv3_006286 [DBID]
MLS000536306 [DBID]
SMR000143344 [DBID]
ZINC00619167 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.2±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 82.83
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 83.51
Polar Surface Area: 99 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 244.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 4.87E-006 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):  9.786
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6103.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.405E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7185
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9674  (months      )
   Biowin4 (Primary Survey Model) :   3.5805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2340
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1827
 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):  0.000649 Pa (4.87E-006 mm Hg)
  Log Koa (Koawin est  ): 13.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00462 
       Octanol/air (Koa) model:  6.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5477 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.2
      Log Koc:  2.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.714 (BCF = 51.74)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.012E+008  hours   (1.255E+007 days)
    Half-Life from Model Lake : 3.286E+009  hours   (1.369E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2e-005          4.54         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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