ChemSpider 2D Image | 2-(9,10,11,12-Tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-1-naphthol | C22H18N4OS

2-(9,10,11,12-Tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-1-naphthol

  • Molecular FormulaC22H18N4OS
  • Average mass386.470 Da
  • Monoisotopic mass386.120117 Da
  • ChemSpider ID12518198

More details:

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

1-Naphthalenol, 2-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)- [ACD/Index Name]
2-(9,10,11,12-Tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-1-naphthol [ACD/IUPAC Name]
2-(9,10,11,12-Tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-1-naphthol [German] [ACD/IUPAC Name]
2-(9,10,11,12-Tétrahydro-8H-cyclohepta[4,5]thiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-1-naphtol [French] [ACD/IUPAC Name]
2-(4,8,9,10,11,12-hexahydrocyclohepta[1,2-d]1,2,4-triazolo[1',5'-6,1]pyrimidino[4,5-b]thiophen-2-yl)naphthol
2-(8,9,10,11-Tetrahydro-7H-6-thia-1,3,3a,5-tetraaza-cyclohepta[b]-as-indacen-2-yl)-naphthalen-1-ol
2-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-1-ium-2-yl)naphthalen-1-olate
2-(9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)naphthalen-1-ol
374770-37-3 [RN]

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

ZINC00894778 [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: 1.827
    Molar Refractivity: 110.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 7.91
    ACD/LogD (pH 5.5): 6.02
    ACD/BCF (pH 5.5): 22082.39
    ACD/KOC (pH 5.5): 44733.89
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 17463.08
    ACD/KOC (pH 7.4): 35376.21
    Polar Surface Area: 92 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 67.8±7.0 dyne/cm
    Molar Volume: 252.2±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-014  (Modified Grain method)
    Subcooled liquid VP: 4.63E-012 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):  0.0116
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.348E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -14.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7887
   Biowin2 (Non-Linear Model)     :   0.3974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3681
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3548
 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):  6.17E-010 Pa (4.63E-012 mm Hg)
  Log Koa (Koawin est  ): 19.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+003 
       Octanol/air (Koa) model:  2.05E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5147 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.823E+006
      Log Koc:  6.992 

 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 = 3.786 (BCF = 6105)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.813E+012  hours   (2.422E+011 days)
    Half-Life from Model Lake : 6.342E+013  hours   (2.642E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.000289        2.24         1000       
   Water     3.89            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  44.4            8.1e+003     0          
     Persistence Time: 3.17e+003 hr

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