ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-8,8,10,10-tetramethyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine | C22H25N5O2S

2-(3,4-Dimethoxyphenyl)-8,8,10,10-tetramethyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC22H25N5O2S
  • Average mass423.531 Da
  • Monoisotopic mass423.172882 Da
  • ChemSpider ID910750

More details:

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

2-(3,4-Dimethoxyphenyl)-8,8,10,10-tetramethyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-8,8,10,10-tetramethyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-8,8,10,10-tétraméthyl-8,9,10,11-tétrahydropyrido[4',3':4,5]thiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine, 2-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-8,8,10,10-tetramethyl- [ACD/Index Name]
1,2-dimethoxy-4-(8,8,10,10-tetramethyl(4,8,9,10,11-pentahydro-1,2,4-triazolo[1'',5''-6',1']pyrimidino[5',4'-5,4]thiopheno[2,3-c]pyridin-2-yl))benzene
2-(3,4-Dimethoxy-phenyl)-7,7,9,9-tetramethyl-7,8,9,10-tetrahydro-6-thia-1,3,3a,5,8-pentaaza-cyclopenta[c]fluorene
306294-29-1 [RN]
AC1LLHU9
AGN-PC-0K01U0
CCG-16348
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01024130 [DBID]
ChemDiv1_002997 [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: 1.696
    Molar Refractivity: 117.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 21.06
    ACD/KOC (pH 5.5): 86.43
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 850.72
    ACD/KOC (pH 7.4): 3491.67
    Polar Surface Area: 102 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 306.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.17E-010 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):  21.7
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.347E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5957
   Biowin2 (Non-Linear Model)     :   0.3004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0662
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2782
 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):  9.56E-008 Pa (7.17E-010 mm Hg)
  Log Koa (Koawin est  ): 17.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  4.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.8759 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.22E+005
      Log Koc:  5.508 

 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 = 2.015 (BCF = 103.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.4E+012  hours   (1E+011 days)
    Half-Life from Model Lake : 2.618E+013  hours   (1.091E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.8e-006        0.759        1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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