ChemSpider 2D Image | 5-Ethyl-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine | C11H11N5S

5-Ethyl-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine

  • Molecular FormulaC11H11N5S
  • Average mass245.303 Da
  • Monoisotopic mass245.073517 Da
  • ChemSpider ID630741

More details:

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

5-Ethyl-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
5-Ethyl-9,10-dihydro-8H-cyclopenta[4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
5-Éthyl-9,10-dihydro-8H-cyclopenta[4,5]thiéno[3,2-e]tétrazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
8H-Cyclopenta[4,5]thieno[3,2-e]tetrazolo[1,5-c]pyrimidine, 5-ethyl-9,10-dihydro- [ACD/Index Name]
307344-02-1 [RN]
5-ethyl-4,8,9,10-tetrahydrocyclopenta[1,2-d]1,2,3,4-tetraazolo[1',5'-6,1]pyrimidino[4,5-b]thiophene

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

ZINC00126622 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.945
    Molar Refractivity: 66.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 84 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 79.6±7.0 dyne/cm
    Molar Volume: 138.9±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 7.12E-006 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):  11.69
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6013.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -8.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.7785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2711
 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):  0.000949 Pa (7.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  0.0283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9810 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+004
      Log Koc:  4.115 

 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 = 1.303 (BCF = 20.11)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+007  hours   (4.527E+005 days)
    Half-Life from Model Lake : 1.185E+008  hours   (4.939E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000781        5.97         1000       
   Water     15.2            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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