ChemSpider 2D Image | MFCD02181523 | C16H17N3O2S

MFCD02181523

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID1490556

More details:






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

1-Propanol, 3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]- [ACD/Index Name]
3-((5-(4-METHOXYPHENYL)THIENO(2,3-D)PYRIMIDIN-4-YL)AMINO)-1-PROPANOL
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [German] [ACD/IUPAC Name]
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [ACD/IUPAC Name]
3-{[5-(4-Méthoxyphényl)thiéno[2,3-d]pyrimidin-4-yl]amino}-1-propanol [French] [ACD/IUPAC Name]
3-{[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
MFCD02181523
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
3-[5-(4-Methoxy-phenyl)-thieno[2,3-d]pyrimidin-4-ylamino]-propan-1-ol
3-{[5-(4-methoxyphenyl)thiopheno[3,2-e]pyrimidin-4-yl]amino}propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06103967 [DBID]
ZINC02334601 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 304.0±30.1 °C
Index of Refraction: 1.681
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 29.09
ACD/KOC (pH 5.5): 340.56
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.89
ACD/KOC (pH 7.4): 537.25
Polar Surface Area: 96 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 238.7±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  30.87
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4650.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -14.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.4973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1705
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2949
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 17.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  1.49E+005 
   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 = 232.4500 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  1350
      Log Koc:  3.130 

 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 = 0.912 (BCF = 8.175)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.954E+013  hours   (1.231E+012 days)
    Half-Life from Model Lake : 3.222E+014  hours   (1.343E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.34e-006       1.1          1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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