ChemSpider 2D Image | 3-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}propyl 2-thiophenecarboxylate | C22H18ClN3O2S

3-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}propyl 2-thiophenecarboxylate

  • Molecular FormulaC22H18ClN3O2S
  • Average mass423.915 Da
  • Monoisotopic mass423.080811 Da
  • ChemSpider ID1313045

More details:

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

2-Thiophènecarboxylate de 3-{[2-(4-chlorophényl)-4-quinazolinyl]amino}propyle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 3-[[2-(4-chlorophenyl)-4-quinazolinyl]amino]propyl ester [ACD/Index Name]
3-{[2-(4-Chlorophenyl)-4-quinazolinyl]amino}propyl 2-thiophenecarboxylate [ACD/IUPAC Name]
3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl thiophene-2-carboxylate
3-{[2-(4-Chlorphenyl)-4-chinazolinyl]amino}propyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
3-((2-(4-chlorophenyl)quinazolin-4(1H)-ylidene)amino)propyl thiophene-2-carboxylate
3-((2-(4-chlorophenyl)quinazolin-4-yl)amino)propyl thiophene-2-carboxylate

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

ZINC01912317 [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: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 6717.45
ACD/KOC (pH 5.5): 16930.31
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10205.22
ACD/KOC (pH 7.4): 25720.72
Polar Surface Area: 92 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 311.5±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.01759
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -12.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3037
   Biowin2 (Non-Linear Model)     :   0.0545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0610  (months      )
   Biowin4 (Primary Survey Model) :   3.1914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1182
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6439
 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):  6.16E-008 Pa (4.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.7 
       Octanol/air (Koa) model:  9.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7530 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.464 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    :  5.991E+005
      Log Koc:  5.778 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.891 (BCF = 7781)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+011  hours   (8.843E+009 days)
    Half-Life from Model Lake : 2.315E+012  hours   (9.647E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       4.74e-005       8.93         1000       
   Water     2.49            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

Click to predict properties on the Chemicalize site


Advertisement