ChemSpider 2D Image | 2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-ol | C16H17N3O2S

2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-ol

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID9841548

More details:






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

2-(2-(isopropylamino)thiazol-4-yl)-7-methoxyquinolin-4-ol
2-(2-Isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-ol
300831-05-4 [RN]
[300831-05-4]
2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-ol
7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
7-methoxy-2-[2-(propan-2-ylamino)-4-thiazolyl]-1H-quinolin-4-one
898534-17-3 [RN]
MFCD04974520

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 273.1±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 63.74
ACD/KOC (pH 5.5): 438.90
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 40.55
ACD/KOC (pH 7.4): 279.23
Polar Surface Area: 96 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 240.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  11.8
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.779 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -15.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2686
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1517  (months      )
   Biowin4 (Primary Survey Model) :   3.2308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2389
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7932
 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):  3.75E-005 Pa (2.81E-007 mm Hg)
  Log Koa (Koawin est  ): 18.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0801 
       Octanol/air (Koa) model:  2.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.743 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.4552 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2107
      Log Koc:  3.324 

 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 = 1.099 (BCF = 12.56)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+014  hours   (6.034E+012 days)
    Half-Life from Model Lake :  1.58E+015  hours   (6.582E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.76e-010       0.999        1000       
   Water     9.33            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.673           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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