ChemSpider 2D Image | 4-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide | C15H22N4O2S2

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

  • Molecular FormulaC15H22N4O2S2
  • Average mass354.491 Da
  • Monoisotopic mass354.118408 Da
  • ChemSpider ID1284118

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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-(3-hydroxypropyl)butanamid [German] [ACD/IUPAC Name]
4-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide [ACD/IUPAC Name]
4-[(4-Amino-5,6-diméthylthiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(3-hydroxypropyl)- [ACD/Index Name]
385786-65-2 [RN]
4-((4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio)-N-(3-hydroxypropyl)butanamide
4-({4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}sulfanyl)-N-(3-hydroxypropyl)butanamide
4-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-hydroxypropyl)butanamide
4-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)-N-(3-hydroxypropyl)butanamide
4-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(3-hydroxypropyl)butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03352787 [DBID]
ZINC01794220 [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: 1.649
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 18.71
    ACD/KOC (pH 5.5): 259.58
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.31
    ACD/KOC (pH 7.4): 351.23
    Polar Surface Area: 155 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 265.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-016  (Modified Grain method)
    Subcooled liquid VP: 2.28E-013 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):  71.61
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1812e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.423E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -18.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8233
   Biowin2 (Non-Linear Model)     :   0.7372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2369  (months      )
   Biowin4 (Primary Survey Model) :   3.4257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4644
 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):  3.04E-011 Pa (2.28E-013 mm Hg)
  Log Koa (Koawin est  ): 21.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+004 
       Octanol/air (Koa) model:  3.65E+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 = 230.3589 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 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    :  1163
      Log Koc:  3.065 

 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 = 0.372 (BCF = 2.356)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.854E+017  hours   (1.606E+016 days)
    Half-Life from Model Lake : 4.205E+018  hours   (1.752E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.25e-007       1.11         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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