ChemSpider 2D Image | 3-(7-Methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanoic acid | C14H16N2O3S

3-(7-Methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanoic acid

  • Molecular FormulaC14H16N2O3S
  • Average mass292.353 Da
  • Monoisotopic mass292.088165 Da
  • ChemSpider ID3309471

More details:

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

[1]Benzothieno[2,3-d]pyrimidine-2-propanoic acid, 3,4,5,6,7,8-hexahydro-7-methyl-4-oxo- [ACD/Index Name]
3-(7-Methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanoic acid [ACD/IUPAC Name]
3-(7-Methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propansäure [German] [ACD/IUPAC Name]
380191-48-0 [RN]
Acide 3-(7-méthyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)propanoïque [French] [ACD/IUPAC Name]
1,?4,?5,?6,?7,?8-?hexahydro-?7-?methyl-?4-?oxo-[1]?Benzothieno[2,?3-?d]?pyrimidine-?2-?propanoic acid
3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
MFCD02720756 [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 75.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 23.09
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 187.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  41.34
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2416.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -10.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8912
   Biowin2 (Non-Linear Model)     :   0.8995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8635  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0169  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3210
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1068
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 13.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.9427 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 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    :  680.9
      Log Koc:  2.833 

 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: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.172E+009  hours   (9.048E+007 days)
    Half-Life from Model Lake : 2.369E+010  hours   (9.871E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.0285          1.28         1000       
   Water     18.8            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.287           3.24e+003    0          
     Persistence Time: 672 hr

Click to predict properties on the Chemicalize site


Advertisement