ChemSpider 2D Image | 2-{[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]methyl}-7-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C24H36N4O2S

2-{[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]methyl}-7-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC24H36N4O2S
  • Average mass444.633 Da
  • Monoisotopic mass444.255890 Da
  • ChemSpider ID2465800

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 7-(1,1-dimethylethyl)-2-[[4-(2,2-dimethyl-1-oxopropyl)-1-piperazinyl]methyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
2-{[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]methyl}-7-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-{[4-(2,2-Dimethylpropanoyl)-1-piperazinyl]methyl}-7-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-{[4-(2,2-Diméthylpropanoyl)-1-pipérazinyl]méthyl}-7-(2-méthyl-2-propanyl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]

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

ASN 05969107 [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: 1.642
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1014.66
ACD/KOC (pH 5.5): 4723.77
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1182.93
ACD/KOC (pH 7.4): 5507.16
Polar Surface Area: 93 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 350.2±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-016  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  0.4222
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3830
   Biowin2 (Non-Linear Model)     :   0.0268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1046
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2951
 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):  1.09E-010 Pa (8.19E-013 mm Hg)
  Log Koa (Koawin est  ): 15.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  1.08E+003 
   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 = 252.2212 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  5.644E+005
      Log Koc:  5.752 

 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 = 2.529 (BCF = 338.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+010  hours   (5.975E+008 days)
    Half-Life from Model Lake : 1.564E+011  hours   (6.518E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00764         0.795        1000       
   Water     6.1             4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 4.73e+003 hr

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