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ChemSpider 2D Image | MFCD02960499 | C11H12N2O2S

MFCD02960499

  • Molecular FormulaC11H12N2O2S
  • Average mass236.290 Da
  • Monoisotopic mass236.061951 Da
  • ChemSpider ID638818

More details:

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

5,6-Dimethyl-3-(2-oxo-propyl)-3H-thieno[2,3-d]pyrimidin-4-one
5,6-Dimethyl-3-(2-oxopropyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
5,6-Dimethyl-3-(2-oxopropyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5,6-Diméthyl-3-(2-oxopropyl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
MFCD02960499
Thieno[2,3-d]pyrimidin-4(3H)-one, 5,6-dimethyl-3-(2-oxopropyl)- [ACD/Index Name]
450394-29-3 [RN]
5,6-dimethyl-3-(2-oxopropyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
5,6-dimethyl-3-(2-oxopropyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
5,6-dimethyl-3-(2-oxopropyl)thieno[2,3-d]pyrimidin-4-one

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

AP-906/41246781 [DBID]
BAS 04801438 [DBID]
ZINC00144670 [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: 431.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.0±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 100.26
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 100.26
Polar Surface Area: 78 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 174.6±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  7657
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8520
   Biowin2 (Non-Linear Model)     :   0.8689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3166
   Biowin6 (MITI Non-Linear Model):   0.0981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2970
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  2.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.00217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0350 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 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): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.4
      Log Koc:  2.128 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.911E+005  hours   (3.713E+004 days)
    Half-Life from Model Lake : 9.721E+006  hours   (4.05E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0126          1.21         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 930 hr

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