ChemSpider 2D Image | (E)-1-(3,4-Dimethoxyphenyl)-N-[(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-2-yl)methoxy]methanimine | C24H28N6O3S

(E)-1-(3,4-Dimethoxyphenyl)-N-[(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-2-yl)methoxy]methanimine

  • Molecular FormulaC24H28N6O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274790

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3,4-Dimethoxyphenyl)-N-[(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-2-yl)methoxy]methanimin [German] [ACD/IUPAC Name]
(E)-1-(3,4-Dimethoxyphenyl)-N-[(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-2-yl)methoxy]methanimine [ACD/IUPAC Name]
(E)-1-(3,4-Diméthoxyphényl)-N-[(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]pyrimidin-2-yl)méthoxy]méthanimine [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, O-[(8,9,10,11-tetrahydro-8,8,10,10-tetramethylpyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl]oxime [ACD/Index Name]
(1E)-2-(3,4-dimethoxyphenyl)-1-[(8,8,10,10-tetramethyl(4,8,9,10,11-pentahydro-1,2,4-triazolo[1'',5''-6',1']pyrimidino[5',4'-4,5]thiopheno[2,3-c]pyridin-2-yl))methoxy]-1-azaethene
(E)-3,4-dimethoxybenzaldehyde O-((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-2-yl)methyl) oxime
406196-33-6 [RN]

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

BAS 01024153 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-013  (Modified Grain method)
    Subcooled liquid VP: 7.42E-011 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):  0.5832
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -15.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5685
   Biowin2 (Non-Linear Model)     :   0.1604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6211  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1690
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2525
 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):  9.89E-009 Pa (7.42E-011 mm Hg)
  Log Koa (Koawin est  ): 19.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  303 
       Octanol/air (Koa) model:  3.08E+006 
   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 = 225.9709 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.65E+006
      Log Koc:  6.562 

 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 = 2.197 (BCF = 157.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+014  hours   (4.775E+012 days)
    Half-Life from Model Lake :  1.25E+015  hours   (5.209E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       4.11e-007       0.726        1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.972           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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