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ChemSpider 2D Image | methyl N-[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate | C13H21N7O2

methyl N-[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate

  • Molecular FormulaC13H21N7O2
  • Average mass307.352 Da
  • Monoisotopic mass307.175659 Da
  • ChemSpider ID660664

More details:

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

Glycine, N-cyano-N-[4-[(1,1-dimethylethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]-, methyl ester [ACD/Index Name]
methyl N-[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate
Methyl N-cyano-N-{4-(ethylamino)-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazin-2-yl}glycinate [ACD/IUPAC Name]
Methyl-N-cyan-N-{4-(ethylamino)-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazin-2-yl}glycinat [German] [ACD/IUPAC Name]
N-Cyano-N-{4-(éthylamino)-6-[(2-méthyl-2-propanyl)amino]-1,3,5-triazin-2-yl}glycinate de méthyle [French] [ACD/IUPAC Name]
[(4-tert-Butylamino-6-ethylamino-[1,3,5]triazin-2-yl)-cyano-amino]-acetic acid methyl ester
298687-48-6 [RN]
methyl 2-({4-[(tert-butyl)amino]-6-(ethylamino)(1,3,5-triazin-2-yl)}cyanoamino)acetate
methyl 2-(N-(6-(tert-butylamino)-4-(ethylimino)-1,4-dihydro-1,3,5-triazin-2-yl)cyanamido)acetate
methyl 2-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate

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

A2205/0092863 [DBID]
BAS 01258513 [DBID]
ZINC00209868 [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: 467.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.4±29.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.57
    ACD/KOC (pH 5.5): 133.82
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.57
    ACD/KOC (pH 7.4): 133.89
    Polar Surface Area: 116 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 242.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  28.9
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.806E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1335
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9323  (months      )
   Biowin4 (Primary Survey Model) :   3.2055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3061
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4763 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.2
      Log Koc:  2.159 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.311 (BCF = 20.46)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.873E+007  hours   (1.614E+006 days)
    Half-Life from Model Lake : 4.226E+008  hours   (1.761E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000258        20.6         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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