ChemSpider 2D Image | 2-(Chloromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C7H7ClN4O

2-(Chloromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one

  • Molecular FormulaC7H7ClN4O
  • Average mass198.610 Da
  • Monoisotopic mass198.030838 Da
  • ChemSpider ID82942

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 2-(chloromethyl)-5-methyl- [ACD/Index Name]
2-(Chlormethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
2-(Chloromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
2-(Chlorométhyl)-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
(1,2,4)Triazolo(1,5-a)pyrimidin-7(1H)-one, 2-(chloromethyl)-5-methyl-
1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7(1H)-ONE,2-(CHLOROMETHYL)-5-METHYL-
2-(chloromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
2-(chloromethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
56433-30-8 [RN]
C7H7ClN4O
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 287.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.6±27.9 °C
Index of Refraction: 1.743
Molar Refractivity: 48.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.03
Polar Surface Area: 57 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 118.9±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  4492
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6709e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -11.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5416
   Biowin2 (Non-Linear Model)     :   0.1592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1946
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6943
 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):  0.000129 Pa (9.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8216 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  727.7
      Log Koc:  2.862 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.198 (BCF = 1.577)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.473E+009  hours   (3.947E+008 days)
    Half-Life from Model Lake : 1.033E+011  hours   (4.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.32e-006       7.24         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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