ChemSpider 2D Image | 4-(1H-Benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine | C17H15N5S

4-(1H-Benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

  • Molecular FormulaC17H15N5S
  • Average mass321.400 Da
  • Monoisotopic mass321.104828 Da
  • ChemSpider ID610813

More details:

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

[1]Benzothieno[2,3-d]pyrimidine, 4-(1H-1,2,3-benzotriazol-1-yl)-5,6,7,8-tetrahydro-2-methyl- [ACD/Index Name]
4-(1H-Benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-yl)-2-méthyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
3-(1H-1,2,3-benzotriazol-1-yl)-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
301859-30-3 [RN]
4-(1H-benzo[d][1,2,3]triazol-1-yl)-2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
4-(benzotriazol-1-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
4-benzotriazolyl-2-methyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine
MFCD01124479

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

MLS000055549 [DBID]
SMR000060062 [DBID]
ZINC00081268 [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: 1.843
    Molar Refractivity: 91.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 683.52
    ACD/KOC (pH 5.5): 3721.48
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 683.53
    ACD/KOC (pH 7.4): 3721.51
    Polar Surface Area: 85 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 66.9±7.0 dyne/cm
    Molar Volume: 207.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-008 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):  0.3986
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7585
   Biowin2 (Non-Linear Model)     :   0.5439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2416
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4010
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.2567 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.698E+005
      Log Koc:  5.672 

 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 = 2.233 (BCF = 170.9)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.56E+010  hours   (2.733E+009 days)
    Half-Life from Model Lake : 7.157E+011  hours   (2.982E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       6.1e-006        1.37         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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