ChemSpider 2D Image | 3-{[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol | C15H14ClN3OS

3-{[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol

  • Molecular FormulaC15H14ClN3OS
  • Average mass319.809 Da
  • Monoisotopic mass319.054596 Da
  • ChemSpider ID1297087

More details:

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

1-Propanol, 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]- [ACD/Index Name]
3-{[5-(4-Chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [ACD/IUPAC Name]
3-{[5-(4-Chlorophényl)thiéno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-{[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
3-{[5-(4-Chlorphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
3-[5-(4-Chloro-phenyl)-thieno[2,3-d]pyrimidin-4-ylamino]-propan-1-ol
329709-03-7 [RN]

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

ZINC01835606 [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: 574.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 301.1±30.1 °C
    Index of Refraction: 1.710
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 238.11
    ACD/KOC (pH 5.5): 1634.88
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 301.19
    ACD/KOC (pH 7.4): 2067.96
    Polar Surface Area: 86 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 226.7±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-012  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  9.595
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2037.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.767E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -13.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3379
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0321
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2059
 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):  4.72E-008 Pa (3.54E-010 mm Hg)
  Log Koa (Koawin est  ): 17.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.6 
       Octanol/air (Koa) model:  4.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.4678 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3072
      Log Koc:  3.487 

 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 = 1.346 (BCF = 22.21)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+012  hours   (9.915E+010 days)
    Half-Life from Model Lake : 2.596E+013  hours   (1.082E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.12e-005       1.44         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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