ChemSpider 2D Image | 7-(1,3-Benzodioxol-5-yl)-5-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine | C16H12N4O2S

7-(1,3-Benzodioxol-5-yl)-5-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC16H12N4O2S
  • Average mass324.357 Da
  • Monoisotopic mass324.068085 Da
  • ChemSpider ID4744115

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(1,3-benzodioxol-5-yl)-1,7-dihydro-5-(2-thienyl)- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine, 7-(1,3-benzodioxol-5-yl)-4,7-dihydro-5-(2-thienyl)-
7-(1,3-Benzodioxol-5-yl)-5-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(1,3-Benzodioxol-5-yl)-5-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(1,3-Benzodioxol-5-yl)-5-(2-thiényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(1,3-Benzodioxol-5-yl)-5-(2-thienyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
2-(7-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl)thiophene
315698-14-7 [RN]
7-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 489.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.7±31.5 °C
Index of Refraction: 1.822
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.76
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 14.14
ACD/KOC (pH 7.4): 202.88
Polar Surface Area: 87 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 70.4±7.0 dyne/cm
Molar Volume: 200.0±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.72E-009 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):  137.4
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30600 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 :   7.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.125E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -11.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1016
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5288
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2999
 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):  3.63E-007 Pa (2.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 427.4641 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.016 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.289999 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.181 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3608
      Log Koc:  3.557 

 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 = 0.930 (BCF = 8.507)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+010  hours   (5.986E+008 days)
    Half-Life from Model Lake : 1.567E+011  hours   (6.53E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000334        0.398        1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0945          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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