ChemSpider 2D Image | {4-[3-(6,7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol | C22H22N4O3S

{4-[3-(6,7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol

  • Molecular FormulaC22H22N4O3S
  • Average mass422.500 Da
  • Monoisotopic mass422.141266 Da
  • ChemSpider ID5538

More details:






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

(4-{3-[(6,7-Diethoxy-4-chinazolinyl)amino]phenyl}-1,3-thiazol-2-yl)methanol [German] [ACD/IUPAC Name]
(4-{3-[(6,7-Diethoxy-4-quinazolinyl)amino]phenyl}-1,3-thiazol-2-yl)methanol [ACD/IUPAC Name]
(4-{3-[(6,7-Diéthoxy-4-quinazolinyl)amino]phényl}-1,3-thiazol-2-yl)méthanol [French] [ACD/IUPAC Name]
{4-[3-(6,7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol
2-Thiazolemethanol, 4-[3-[(6,7-diethoxy-4-quinazolinyl)amino]phenyl]- [ACD/Index Name]
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
CHEMBL123678
PFE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.2±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 59.04
ACD/KOC (pH 5.5): 481.16
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.67
ACD/KOC (pH 7.4): 1317.55
Polar Surface Area: 118 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 318.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-016  (Modified Grain method)
    Subcooled liquid VP: 7.6E-014 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):  1.041
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.880E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -19.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7352
   Biowin2 (Non-Linear Model)     :   0.6718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0412
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1691
 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):  1.01E-011 Pa (7.6E-014 mm Hg)
  Log Koa (Koawin est  ): 23.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+005 
       Octanol/air (Koa) model:  6.32E+010 
   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 = 415.7558 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.523 Min
   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    :  7909
      Log Koc:  3.898 

 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 = 1.651 (BCF = 44.78)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+018  hours   (6.642E+016 days)
    Half-Life from Model Lake : 1.739E+019  hours   (7.245E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       7.54e-008       0.618        1000       
   Water     8.62            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  2.02            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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