ChemSpider 2D Image | 2-[(2,3-Dimethylphenoxy)methyl]-9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C21H22N4OS

2-[(2,3-Dimethylphenoxy)methyl]-9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC21H22N4OS
  • Average mass378.491 Da
  • Monoisotopic mass378.151428 Da
  • ChemSpider ID1095471

More details:

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

2-[(2,3-Dimethylphenoxy)methyl]-9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
2-[(2,3-Dimethylphenoxy)methyl]-9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-[(2,3-Diméthylphénoxy)méthyl]-9,10,11,12-tétrahydro-8H-cyclohepta[4,5]thiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
8H-Cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 2-[(2,3-dimethylphenoxy)methyl]-9,10,11,12-tetrahydro- [ACD/Index Name]
1-(4,8,9,10,11,12-hexahydrocyclohepta[1,2-d]1,2,4-triazolo[1',5'-6,1]pyrimidino[4,5-b]thiophen-2-ylmethoxy)-2,3-dimethylbenzene
2-((2,3-dimethylphenoxy)methyl)-9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
2-(2,3-Dimethyl-phenoxymethyl)-8,9,10,11-tetrahydro-7H-6-thia-1,3,3a,5-tetraaza-cyclohepta[b]-as-indacene
627053-06-9 [RN]

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

ZINC01131991 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.729
    Molar Refractivity: 108.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4422.24
    ACD/KOC (pH 5.5): 14162.57
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4422.29
    ACD/KOC (pH 7.4): 14162.74
    Polar Surface Area: 81 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 272.1±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-011  (Modified Grain method)
    Subcooled liquid VP: 4.61E-009 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):  0.001486
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -10.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9179
   Biowin2 (Non-Linear Model)     :   0.8994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0052  (months      )
   Biowin4 (Primary Survey Model) :   3.1047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2108
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7221
 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):  6.15E-007 Pa (4.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88 
       Octanol/air (Koa) model:  7.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8288 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+006
      Log Koc:  6.036 

 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 = 4.112 (BCF = 1.294e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.696E+008  hours   (3.207E+007 days)
    Half-Life from Model Lake : 8.396E+009  hours   (3.498E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.000997        2.12         1000       
   Water     1.92            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 5.5e+003 hr

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