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Search term: OMNRHXJOBBKGEL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-Cyclohexyl-7,8,9,10-tetrahydro-6-thia-1,2,3a,5-tetraaza-cyclopenta[c]fluorene | C17H20N4S

3-Cyclohexyl-7,8,9,10-tetrahydro-6-thia-1,2,3a,5-tetraaza-cyclopenta[c]fluorene

  • Molecular FormulaC17H20N4S
  • Average mass312.432 Da
  • Monoisotopic mass312.140869 Da
  • ChemSpider ID618458

More details:

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

[1]Benzothieno[3,2-e]-1,2,4-triazolo[4,3-c]pyrimidine, 3-cyclohexyl-8,9,10,11-tetrahydro- [ACD/Index Name]
3-Cyclohexyl-7,8,9,10-tetrahydro-6-thia-1,2,3a,5-tetraaza-cyclopenta[c]fluorene
3-Cyclohexyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
3-Cyclohexyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
3-Cyclohexyl-8,9,10,11-tétrahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine [French] [ACD/IUPAC Name]
3-cyclohexyl-4,8,9,10,11-pentahydrobenzo[b]thiopheno[2,3-d]1,2,4-triazolo[4,3-e]pyrimidine
3-cyclohexyl-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
442571-04-2 [RN]
AC1LEAUQ
AGN-PC-0JV9AK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03754511 [DBID]
EU-0046312 [DBID]
ZINC00098620 [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: 1.828
    Molar Refractivity: 89.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3335.23
    ACD/KOC (pH 5.5): 11572.89
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3335.40
    ACD/KOC (pH 7.4): 11573.46
    Polar Surface Area: 71 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 66.3±7.0 dyne/cm
    Molar Volume: 203.1±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.53E-007 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):  0.01111
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -7.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7628
   Biowin2 (Non-Linear Model)     :   0.5753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1922
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4244
 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):  3.37E-005 Pa (2.53E-007 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0889 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4878 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+005
      Log Koc:  5.463 

 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 = 3.683 (BCF = 4814)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+006  hours   (1.126E+005 days)
    Half-Life from Model Lake : 2.948E+007  hours   (1.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00865         4.8          1000       
   Water     4.61            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  41.7            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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