ChemSpider 2D Image | 3-Amino-5-(4-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidin-4(3H)-one | C15H14ClN3OS

3-Amino-5-(4-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC15H14ClN3OS
  • Average mass319.809 Da
  • Monoisotopic mass319.054596 Da
  • ChemSpider ID800006

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

3-Amino-5-(4-chlorophenyl)-2-isopropylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Amino-5-(4-chlorophényl)-2-isopropylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
3-Amino-5-(4-chlorphenyl)-2-isopropylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 3-amino-5-(4-chlorophenyl)-2-(1-methylethyl)- [ACD/Index Name]
374083-26-8 [RN]
3-amino-5-(4-chlorophenyl)-2-(propan-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one
3-amino-5-(4-chlorophenyl)-2-propan-2-ylthieno[2,3-d]pyrimidin-4-one
AC1LJ386
AGN-PC-0JY0HX
CHEMBL1496901
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00502225 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 486.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.9±31.5 °C
    Index of Refraction: 1.708
    Molar Refractivity: 85.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.68
    ACD/KOC (pH 5.5): 703.40
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.68
    ACD/KOC (pH 7.4): 703.40
    Polar Surface Area: 87 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 220.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-010  (Modified Grain method)
    Subcooled liquid VP: 5.38E-008 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):  12.28
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  631.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3683
 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):  7.17E-006 Pa (5.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9079 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.064E+004
      Log Koc:  4.609 

 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 = 1.900 (BCF = 79.4)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.518E+009  hours   (3.966E+008 days)
    Half-Life from Model Lake : 1.038E+011  hours   (4.327E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.93e-005       8.31         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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