ChemSpider 2D Image | 5-Chloro-2-methyl[1,2,4]triazolo[1,5-c]quinazoline | C10H7ClN4

5-Chloro-2-methyl[1,2,4]triazolo[1,5-c]quinazoline

  • Molecular FormulaC10H7ClN4
  • Average mass218.642 Da
  • Monoisotopic mass218.035919 Da
  • ChemSpider ID8688438

More details:

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

[1,2,4]Triazolo[1,5-c]quinazoline, 5-chloro-2-methyl- [ACD/Index Name]
5-Chlor-2-methyl[1,2,4]triazolo[1,5-c]chinazolin [German] [ACD/IUPAC Name]
5-chloro-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
5-Chloro-2-methyl[1,2,4]triazolo[1,5-c]quinazoline [ACD/IUPAC Name]
5-Chloro-2-méthyl[1,2,4]triazolo[1,5-c]quinazoline [French] [ACD/IUPAC Name]
65136-83-6 [RN]
7-CHLORO-4-METHYL-3,5,6,8-TETRAAZATRICYCLO[7.4.0.0(2,6)]TRIDECA-1(9),2,4,7,10,12-HEXAENE
MFCD11858146 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.766
Molar Refractivity: 58.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.47
ACD/KOC (pH 5.5): 410.95
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.47
ACD/KOC (pH 7.4): 410.95
Polar Surface Area: 43 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 141.4±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-006  (Modified Grain method)
    Subcooled liquid VP: 8.26E-005 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):  30.57
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1482.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5157
   Biowin2 (Non-Linear Model)     :   0.1773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1422
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  0.011 Pa (8.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.00377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00974 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2165 E-12 cm3/molecule-sec
      Half-Life =     1.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3278
      Log Koc:  3.516 

 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 = 1.057 (BCF = 11.4)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.848E+006  hours   (1.187E+005 days)
    Half-Life from Model Lake : 3.107E+007  hours   (1.294E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.00269         41.3         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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