ChemSpider 2D Image | [1-(3-Methylbutyl)-2,4-dioxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-3(2H)-yl]acetic acid | C17H22N2O4S

[1-(3-Methylbutyl)-2,4-dioxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-3(2H)-yl]acetic acid

  • Molecular FormulaC17H22N2O4S
  • Average mass350.433 Da
  • Monoisotopic mass350.130035 Da
  • ChemSpider ID6376561

More details:

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

[1-(3-Methylbutyl)-2,4-dioxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-3(2H)-yl]acetic acid [ACD/IUPAC Name]
[1-(3-Methylbutyl)-2,4-dioxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-3(2H)-yl]essigsäure [German] [ACD/IUPAC Name]
[1]Benzothieno[2,3-d]pyrimidine-3(2H)-acetic acid, 1,4,5,6,7,8-hexahydro-1-(3-methylbutyl)-2,4-dioxo- [ACD/Index Name]
Acide [1-(3-méthylbutyl)-2,4-dioxo-1,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-3(2H)-yl]acétique [French] [ACD/IUPAC Name]
[1-(3-Methyl-butyl)-2,4-dioxo-1,4,5,6,7,8-hexahydro-2H-benzo[4,5]thieno[2,3-d]pyrimidin-3-yl]-acetic acid
2-[1-(3-methylbutyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid
904008-62-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 300.2±32.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 4.44
    ACD/KOC (pH 5.5): 30.61
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 267.4±3.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-012  (Modified Grain method)
    Subcooled liquid VP: 6.83E-010 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):  1.684
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2257 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.379E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.4576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1228
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2922
 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):  9.11E-008 Pa (6.83E-010 mm Hg)
  Log Koa (Koawin est  ): 14.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.9 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.8359 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.88
      Log Koc:  1.784 

 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: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+009  hours   (8.012E+007 days)
    Half-Life from Model Lake : 2.098E+010  hours   (8.74E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00737         1.38         1000       
   Water     11.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement