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Search term: MF = 'C_{12}H_{9}ClN_{4}S'
ChemSpider 2D Image | 7-(4-Chlorophenyl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine | C12H9ClN4S

7-(4-Chlorophenyl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC12H9ClN4S
  • Average mass276.745 Da
  • Monoisotopic mass276.023651 Da
  • ChemSpider ID1228615

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(4-chlorophenyl)-2-(methylthio)- [ACD/Index Name]
7-(4-Chlorophenyl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Chlorophényl)-2-(méthylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
477851-44-8 [RN]
7-(4-chlorophenyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl methyl sulfide
7-(4-chlorophenyl)-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
7-(4-chlorophenyl)-2-(methylthio)-[1,2,4]triazolo[1,5-a]pyrimidine
MFCD00138869 [MDL number]

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

MLS000539472 [DBID]
SMR000125130 [DBID]
ZINC01402533 [DBID]

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: 1.736
Molar Refractivity: 75.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.13
ACD/KOC (pH 5.5): 1455.42
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.13
ACD/KOC (pH 7.4): 1455.42
Polar Surface Area: 68 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 188.2±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  18.38
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -9.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4334
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0553
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2183
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  2.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8360 E-12 cm3/molecule-sec
      Half-Life =     2.788 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.11E+004
      Log Koc:  4.324 

 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 = 1.968 (BCF = 92.89)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+008  hours   (6.432E+006 days)
    Half-Life from Model Lake : 1.684E+009  hours   (7.016E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       6.44e-005       66.9         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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