ChemSpider 2D Image | 4-[4-(Ethylsulfonyl)-1-piperazinyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine | C15H22N4O2S2

4-[4-(Ethylsulfonyl)-1-piperazinyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine

  • Molecular FormulaC15H22N4O2S2
  • Average mass354.491 Da
  • Monoisotopic mass354.118408 Da
  • ChemSpider ID1210211

More details:

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

4-(4-Ethanesulfonyl-piperazin-1-yl)-2,5,6-trimethyl-thieno[2,3-d]pyrimidine
4-[4-(Ethylsulfonyl)-1-piperazinyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-[4-(Ethylsulfonyl)-1-piperazinyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-[4-(Éthylsulfonyl)-1-pipérazinyl]-2,5,6-triméthylthiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-[4-(ethylsulfonyl)-1-piperazinyl]-2,5,6-trimethyl- [ACD/Index Name]

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

ASN 05020152 [DBID]
ZINC01377239 [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: 1.647
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 12.30
ACD/KOC (pH 5.5): 141.69
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.12
ACD/KOC (pH 7.4): 542.89
Polar Surface Area: 103 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 259.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  7.181
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22039 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -10.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5375
   Biowin2 (Non-Linear Model)     :   0.0747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9364  (months      )
   Biowin4 (Primary Survey Model) :   2.8427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1742
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8877
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 14.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  43.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.5966 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.048E+004
      Log Koc:  4.020 

 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 = 1.923 (BCF = 83.68)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.105E+009  hours   (1.294E+008 days)
    Half-Life from Model Lake : 3.387E+010  hours   (1.411E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       6.38e-005       1.02         1000       
   Water     9.39            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.644           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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