ChemSpider 2D Image | 2-(4-Chlorophenyl)thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C13H7ClN4S

2-(4-Chlorophenyl)thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC13H7ClN4S
  • Average mass286.740 Da
  • Monoisotopic mass286.007996 Da
  • ChemSpider ID1219689

More details:

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

2-(4-Chlorophenyl)thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-(4-Chlorophényl)thiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
Thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 2-(4-chlorophenyl)- [ACD/Index Name]
4-(4-chlorophenyl)-10-thia-3,5,6,8-tetraazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
866019-98-9 [RN]
MFCD04125522 [MDL number]

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

Bionet2_001460 [DBID]
ZINC01390703 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.833
    Molar Refractivity: 77.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 647.95
    ACD/KOC (pH 5.5): 3581.82
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 647.95
    ACD/KOC (pH 7.4): 3581.82
    Polar Surface Area: 71 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 68.9±7.0 dyne/cm
    Molar Volume: 176.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-009  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  1.666
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.988E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4286
   Biowin2 (Non-Linear Model)     :   0.0440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0772
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  6.21E-005 Pa (4.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5888 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.06E+004
      Log Koc:  4.609 

 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 = 1.855 (BCF = 71.69)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.621E+007  hours   (3.592E+006 days)
    Half-Life from Model Lake : 9.405E+008  hours   (3.919E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000293        24.2         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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