ChemSpider 2D Image | Methyl N-[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate | C13H21N7O2

Methyl N-[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate

  • Molecular FormulaC13H21N7O2
  • Average mass307.352 Da
  • Monoisotopic mass307.175659 Da
  • ChemSpider ID721677

More details:






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

Glycine, N-[4,6-bis[(1-methylethyl)amino]-1,3,5-triazin-2-yl]-N-cyano-, methyl ester [ACD/Index Name]
Methyl N-[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate [ACD/IUPAC Name]
Methyl-N-[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl]-N-cyanglycinat [German] [ACD/IUPAC Name]
N-[4,6-Bis(isopropylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate de méthyle [French] [ACD/IUPAC Name]
[(4,6-Bis-isopropylamino-[1,3,5]triazin-2-yl)-cyano-amino]-acetic acid methyl ester
83521-31-7 [RN]
methyl 2-(N-(4,6-bis(isopropylimino)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)cyanamido)acetate
methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
methyl N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-cyanoglycinate

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

BAS 00334387 [DBID]
BIM-0013717.P001 [DBID]
CBMicro_013752 [DBID]
ZINC00346078 [DBID]

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

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: 1.604
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): 1.52
ACD/BCF (pH 5.5): 8.44
ACD/KOC (pH 5.5): 160.24
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.45
ACD/KOC (pH 7.4): 160.31
Polar Surface Area: 116 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 242.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  31.02
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0177 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]:  4.185E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3174
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1444  (months      )
   Biowin4 (Primary Survey Model) :   3.3590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1070
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3295
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8741 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.2
      Log Koc:  2.194 

 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 = 1.283 (BCF = 19.2)
       log Kow used: 2.99 (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:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000243        6.44         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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