ChemSpider 2D Image | MFCD02654313 | C18H17N5S

MFCD02654313

  • Molecular FormulaC18H17N5S
  • Average mass335.426 Da
  • Monoisotopic mass335.120453 Da
  • ChemSpider ID615426

More details:

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

4-(5,6-dimethyl-1H-1,2,3-benzotriazol-1-yl)-2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine
4-(5,6-Dimethyl-1H-benzotriazol-1-yl)-2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(5,6-Dimethyl-1H-benzotriazol-1-yl)-2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(5,6-Diméthyl-1H-benzotriazol-1-yl)-2-méthyl-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-(5,6-dimethyl-1H-1,2,3-benzotriazol-1-yl)-6,7-dihydro-2-methyl- [ACD/Index Name]
MFCD02654313
1-(5,6-dimethylbenzotriazol-1-yl)-3-methyl-7,8-dihydro-6H-cyclopenta[4,5]thieno[1,2-c]pyrimidine
12-(5,6-dimethyl-1H-1,2,3-benzotriazol-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
374693-31-9 [RN]
4-(5,6-dimethylbenzotriazolyl)-2-methyl-5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40634430 [DBID]
ZINC00091421 [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: 1.818
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1771.26
    ACD/KOC (pH 5.5): 7357.29
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1771.28
    ACD/KOC (pH 7.4): 7357.34
    Polar Surface Area: 85 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 221.3±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.1004
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.967E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8612
   Biowin2 (Non-Linear Model)     :   0.7560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0837  (months      )
   Biowin4 (Primary Survey Model) :   3.0211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2366
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8337
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  1.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.9800 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.821E+005
      Log Koc:  5.834 

 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 = 2.697 (BCF = 498.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+010  hours   (3.039E+009 days)
    Half-Life from Model Lake : 7.958E+011  hours   (3.316E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       6.45e-006       1.37         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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