ChemSpider 2D Image | 4-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)butanamide | C19H22N4O2S2

4-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)butanamide

  • Molecular FormulaC19H22N4O2S2
  • Average mass402.534 Da
  • Monoisotopic mass402.118408 Da
  • ChemSpider ID1288349

More details:






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

4-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)butanamid [German] [ACD/IUPAC Name]
4-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)butanamide [ACD/IUPAC Name]
4-[(4-Amino-5,6-diméthylthiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-méthoxyphényl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-methoxyphenyl)- [ACD/Index Name]
4-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)butanamide
4-(4-Amino-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-(4-methoxy-phenyl)-butyramide
4-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)-N-(4-methoxyphenyl) butanamide
4-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)-N-(4-methoxyphenyl)butanamide
4-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(4-methoxyphenyl)butanamide
637321-11-0 [RN]

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

ZINC01805499 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 494.32
ACD/KOC (pH 5.5): 2707.75
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 666.10
ACD/KOC (pH 7.4): 3648.74
Polar Surface Area: 144 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 69.7±5.0 dyne/cm
Molar Volume: 300.3±5.0 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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.3511
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.431E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -16.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.8145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9126  (months      )
   Biowin4 (Primary Survey Model) :   3.3041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0568
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9585
 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):  2.39E-009 Pa (1.79E-011 mm Hg)
  Log Koa (Koawin est  ): 21.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  3.62E+008 
   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 = 226.6536 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.115E+004
      Log Koc:  4.325 

 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 = 2.839 (BCF = 690)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+015  hours   (7.416E+013 days)
    Half-Life from Model Lake : 1.942E+016  hours   (8.09E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       2.68e-007       1.13         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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