ChemSpider 2D Image | Methyl N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]glycinate | C9H15N5O3

Methyl N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]glycinate

  • Molecular FormulaC9H15N5O3
  • Average mass241.247 Da
  • Monoisotopic mass241.117493 Da
  • ChemSpider ID814399

More details:






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

Glycine, N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-, methyl ester [ACD/Index Name]
methyl {[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino}acetate
Methyl N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]glycinate [ACD/IUPAC Name]
Methyl-N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]glycinat [German] [ACD/IUPAC Name]
N-[4-(Diméthylamino)-6-méthoxy-1,3,5-triazin-2-yl]glycinate de méthyle [French] [ACD/IUPAC Name]
(4-Dimethylamino-6-methoxy-[1,3,5]triazin-2-ylamino)-acetic acid methyl ester
714208-30-7 [RN]
methyl 2-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
methyl 2-{[6-(dimethylamino)-4-methoxy-1,3,5-triazin-2-yl]amino}acetate

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

A3760/0159456 [DBID]
BAS 13123241 [DBID]
MLS000066116 [DBID]
SMR000079651 [DBID]
ZINC00528479 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.8±28.4 °C
Index of Refraction: 1.579
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.25
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.70
Polar Surface Area: 89 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 187.1±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  712.7
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5183.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.325E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5093
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1125  (months      )
   Biowin4 (Primary Survey Model) :   3.3518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4587
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5373
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 9.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6178 E-12 cm3/molecule-sec
      Half-Life =     1.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.39
      Log Koc:  1.057 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.894  days   
  Kb Half-Life at pH 7:      48.942  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.395 (BCF = 2.482)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.736E+005  hours   (2.807E+004 days)
    Half-Life from Model Lake : 7.349E+006  hours   (3.062E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0105          38.8         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.74e+003 hr




                    

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