ChemSpider 2D Image | 3-Amino-2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one | C14H13N3OS

3-Amino-2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID602938

More details:






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

3-Amino-2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Amino-2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Amino-2-méthyl-5-(4-méthylphényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-amino-2-methyl-5-(4-methylphenyl)- [ACD/Index Name]
300818-36-4 [RN]
3-amino-2-methyl-5-(4-methylphenyl)-3,4-dihydrothieno[2,3-d]pyrimidin-4-one
3-amino-2-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
3-amino-2-methyl-5-(4-methylphenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
3-amino-2-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
MFCD00704310 [MDL number]

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

ZINC00063378 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 460.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±29.3 °C
Index of Refraction: 1.716
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.35
ACD/KOC (pH 5.5): 268.35
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.35
ACD/KOC (pH 7.4): 268.35
Polar Surface Area: 87 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 194.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.8E-007 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):  282.7
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6525.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6730
   Biowin2 (Non-Linear Model)     :   0.4336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5247  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3871
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0705
 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):  7.73E-005 Pa (5.8E-007 mm Hg)
  Log Koa (Koawin est  ): 11.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2889 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.169E+004
      Log Koc:  4.336 

 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 = 0.926 (BCF = 8.425)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+008  hours   (1.055E+007 days)
    Half-Life from Model Lake : 2.761E+009  hours   (1.151E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000103        1.88         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement