ChemSpider 2D Image | Ethyl (5-chloro-1,2-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)acetate | C9H10ClN5O2

Ethyl (5-chloro-1,2-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)acetate

  • Molecular FormulaC9H10ClN5O2
  • Average mass255.661 Da
  • Monoisotopic mass255.052307 Da
  • ChemSpider ID235467

More details:






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

(5-Chloro-1,2-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (5-chloro-1,2-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)acetate [ACD/IUPAC Name]
Ethyl-(5-chlor-1,2-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)acetat [German] [ACD/IUPAC Name]
Pyrimido[5,4-e]-1,2,4-triazine-3-acetic acid, 5-chloro-1,2-dihydro-, ethyl ester [ACD/Index Name]
30855-43-7 [RN]
ethyl(5-chloro-1,2-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)acetate

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

NSC107667 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 441.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 60.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 108.19
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.88
ACD/KOC (pH 7.4): 108.29
Polar Surface Area: 89 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 156.3±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-009  (Modified Grain method)
    Subcooled liquid VP: 3.72E-007 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):  2.481e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.031E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -11.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6176
   Biowin2 (Non-Linear Model)     :   0.8088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0359
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4826
 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):  4.96E-005 Pa (3.72E-007 mm Hg)
  Log Koa (Koawin est  ): 11.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0605 
       Octanol/air (Koa) model:  0.0376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.686 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.75 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0871 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.55
      Log Koc:  1.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.735E+009  hours   (2.806E+008 days)
    Half-Life from Model Lake : 7.347E+010  hours   (3.061E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.83e-006       3.94         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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