ChemSpider 2D Image | 2-{[4-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-1-piperazinyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one | C19H20N6O4S2

2-{[4-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-1-piperazinyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC19H20N6O4S2
  • Average mass460.530 Da
  • Monoisotopic mass460.098755 Da
  • ChemSpider ID567141

More details:

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

2-{[4-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-1-piperazinyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-{[4-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-1-piperazinyl]methyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-{[4-(2,1,3-Benzoxadiazol-4-ylsulfonyl)-1-pipérazinyl]méthyl}-5,6-diméthylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-piperazinyl]methyl]-5,6-dimethyl- [ACD/Index Name]
2-[(4-benzofurazan-4-ylsulfonylpiperazino)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
2-[4-(Benzo[1,2,5]oxadiazole-4-sulfonyl)-piperazin-1-ylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

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

ASN 05969222 [DBID]
MLS000068539 [DBID]
SMR000005893 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.802
Molar Refractivity: 116.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.52
ACD/KOC (pH 5.5): 145.35
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.90
ACD/KOC (pH 7.4): 152.73
Polar Surface Area: 158 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 74.5±7.0 dyne/cm
Molar Volume: 272.9±7.0 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-018  (Modified Grain method)
    Subcooled liquid VP: 4.43E-015 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):  6.587
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -18.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6425
   Biowin2 (Non-Linear Model)     :   0.1292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7228  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3802
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2905
 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):  5.91E-013 Pa (4.43E-015 mm Hg)
  Log Koa (Koawin est  ): 21.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+006 
       Octanol/air (Koa) model:  3.26E+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 = 144.6177 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 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    :  5.065E+004
      Log Koc:  4.705 

 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 = 1.363 (BCF = 23.06)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+017  hours   (5.936E+015 days)
    Half-Life from Model Lake : 1.554E+018  hours   (6.475E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.26e-005       1.78         1000       
   Water     9.74            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.39e+003 hr

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