ChemSpider 2D Image | 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)acetamide | C12H16N4O2S2

2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)acetamide

  • Molecular FormulaC12H16N4O2S2
  • Average mass312.411 Da
  • Monoisotopic mass312.071472 Da
  • ChemSpider ID1306773

More details:

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

2-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide [ACD/IUPAC Name]
2-[(4-Amino-5,6-diméthylthiéno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyéthyl)acétamide [French] [ACD/IUPAC Name]
2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)acetamide
315695-38-6 [RN]
Acetamide, 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio]-N-(2-hydroxyethyl)- [ACD/Index Name]
2-((4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)thio)-N-(2-hydroxyethyl)acetamide
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-hydroxyethyl)acetamide
2-(4-Amino-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-(2-hydroxy-ethyl)-acetamide
2-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)-N-(2-hydroxyethyl)a cetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40634576 [DBID]
BAS 03352780 [DBID]
IFLab1_004223 [DBID]
ZINC01895700 [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: 1.689
    Molar Refractivity: 82.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.31
    ACD/KOC (pH 5.5): 125.00
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.24
    ACD/KOC (pH 7.4): 143.48
    Polar Surface Area: 155 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 81.9±5.0 dyne/cm
    Molar Volume: 216.7±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 2.8E-012 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):  2315
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -19.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.8360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5424
 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):  3.73E-010 Pa (2.8E-012 mm Hg)
  Log Koa (Koawin est  ): 20.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E+003 
       Octanol/air (Koa) model:  2.83E+007 
   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 = 220.1069 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  185.3
      Log Koc:  2.268 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.482E+017  hours   (3.534E+016 days)
    Half-Life from Model Lake : 9.253E+018  hours   (3.856E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.26e-009       1.17         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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