ChemSpider 2D Image | Ethyl {(2Z)-2-imino-3-[4-(isopropylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-oxo-1-imidazolidinyl}acetate | C14H21N7O4

Ethyl {(2Z)-2-imino-3-[4-(isopropylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-oxo-1-imidazolidinyl}acetate

  • Molecular FormulaC14H21N7O4
  • Average mass351.361 Da
  • Monoisotopic mass351.165497 Da
  • ChemSpider ID2549933

  • Double-bond stereo - Double-bond stereo

More details:

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

{(2Z)-2-Imino-3-[4-(isopropylamino)-6-méthoxy-1,3,5-triazin-2-yl]-5-oxo-1-imidazolidinyl}acétate d'éthyle [French] [ACD/IUPAC Name]
1-Imidazolidineacetic acid, 2-imino-3-[4-methoxy-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl]-5-oxo-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl {(2Z)-2-imino-3-[4-(isopropylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-oxo-1-imidazolidinyl}acetate [ACD/IUPAC Name]
Ethyl-{(2Z)-2-imino-3-[4-(isopropylamino)-6-methoxy-1,3,5-triazin-2-yl]-5-oxo-1-imidazolidinyl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 494.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.8±29.3 °C
Index of Refraction: 1.644
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.93
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.96
Polar Surface Area: 134 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 242.2±7.0 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):  511.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  163.1
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -13.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8723
   Biowin2 (Non-Linear Model)     :   0.3558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0698  (months      )
   Biowin4 (Primary Survey Model) :   3.6864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2902
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 15.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5726 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.5
      Log Koc:  2.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.397 (BCF = 2.493)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+012  hours   (9.919E+010 days)
    Half-Life from Model Lake : 2.597E+013  hours   (1.082E+012 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       3.38e-007       6.18         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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