ChemSpider 2D Image | 4-[(4-Amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide | C17H24N4O2S2

4-[(4-Amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID1295734

More details:

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

4-[(4-Amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamid [German] [ACD/IUPAC Name]
4-[(4-Amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide [ACD/IUPAC Name]
4-[(4-Amino-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-hydroxypropyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]-N-(3-hydroxypropyl)- [ACD/Index Name]
384367-22-0 [RN]
4-((4-amino-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N-(3-hydroxypropyl)butanamide
4-(4-amino(5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-ylthio))-N-(3 -hydroxypropyl)butanamide
4-(4-amino(5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-ylthio))-N-(3-hydroxypropyl)butanamide
4-(4-Amino-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-(3-hydroxy-propyl)-butyramide
4-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[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 05290527 [DBID]
ZINC01830514 [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: 1.667
    Molar Refractivity: 103.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 97.86
    ACD/KOC (pH 5.5): 851.79
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.59
    ACD/KOC (pH 7.4): 1136.73
    Polar Surface Area: 155 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 75.7±5.0 dyne/cm
    Molar Volume: 279.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-017  (Modified Grain method)
    Subcooled liquid VP: 2.65E-014 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):  8.982
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -19.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.6596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1794  (months      )
   Biowin4 (Primary Survey Model) :   3.3882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0653
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2045
 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):  3.53E-012 Pa (2.65E-014 mm Hg)
  Log Koa (Koawin est  ): 22.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+005 
       Octanol/air (Koa) model:  3.48E+009 
   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 = 235.2106 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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    :  4821
      Log Koc:  3.683 

 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 = 1.042 (BCF = 11.01)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.145E+017  hours   (2.144E+016 days)
    Half-Life from Model Lake : 5.612E+018  hours   (2.338E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       7.06e-007       1.09         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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