ChemSpider 2D Image | 6-(2-Chlorophenyl)-7-(2-thienyl)-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine | C22H15ClN4OS

6-(2-Chlorophenyl)-7-(2-thienyl)-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC22H15ClN4OS
  • Average mass418.899 Da
  • Monoisotopic mass418.065521 Da
  • ChemSpider ID4720726

More details:

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

6-(2-Chlorophenyl)-7-(2-thienyl)-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
6-(2-Chlorophényl)-7-(2-thiényl)-7,9-dihydro-6H-chroméno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
6-(2-Chlorphenyl)-7-(2-thienyl)-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
6H-[1]Benzopyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine, 6-(2-chlorophenyl)-7,9-dihydro-7-(2-thienyl)- [ACD/Index Name]
6-(2-chlorophenyl)-7-(thiophen-2-yl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
6-(2-chlorophenyl)-7-(thiophen-2-yl)-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
672914-82-8 [RN]
AGN-PC-0LRB7J
AKOS005492464
MCULE-2569037283
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 597.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.0±32.9 °C
    Index of Refraction: 1.799
    Molar Refractivity: 115.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 333.76
    ACD/KOC (pH 5.5): 1128.89
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3204.35
    ACD/KOC (pH 7.4): 10838.27
    Polar Surface Area: 77 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 64.1±7.0 dyne/cm
    Molar Volume: 270.7±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-011 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):  0.05702
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44315 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4976
   Biowin2 (Non-Linear Model)     :   0.0626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   3.1551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6223
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3323
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.9002 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.646E+007
      Log Koc:  7.216 

 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 = 3.459 (BCF = 2876)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.319E+009  hours   (1.8E+008 days)
    Half-Life from Model Lake : 4.712E+010  hours   (1.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00409         0.246        1000       
   Water     6.03            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  42.5            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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