ChemSpider 2D Image | 4-{[4-(3,4-Dimethylphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl}morpholin-4-ium | C21H26N3O2S

4-{[4-(3,4-Dimethylphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl}morpholin-4-ium

  • Molecular FormulaC21H26N3O2S
  • Average mass384.514 Da
  • Monoisotopic mass384.174011 Da
  • ChemSpider ID1832928

  • Charge - Charge

More details:

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

4-{[4-(3,4-Dimethylphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl}morpholin-4-ium [ACD/IUPAC Name]
4-{[4-(3,4-Dimethylphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl}morpholin-4-ium [German] [ACD/IUPAC Name]
4-{[4-(3,4-Diméthylphénoxy)-5,6-diméthylthiéno[2,3-d]pyrimidin-2-yl]méthyl}morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[[4-(3,4-dimethylphenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]- [ACD/Index Name]

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

ZINC03338990 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1023.65
ACD/KOC (pH 5.5): 4897.23
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1076.67
ACD/KOC (pH 7.4): 5150.90
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-008 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):  10.36
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.991E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3629
   Biowin2 (Non-Linear Model)     :   0.0284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7997  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1032
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5788
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.7956 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.053 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.972E+004
      Log Koc:  4.295 

 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 = 2.528 (BCF = 337.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.666E+009  hours   (2.778E+008 days)
    Half-Life from Model Lake : 7.272E+010  hours   (3.03E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       2.58e-005       0.702        1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.73            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

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