ChemSpider 2D Image | 2-({3-[2-(4-Chloro-1H-pyrazol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)-N-(2-methoxyphenyl)acetamide | C22H20ClN5O3S

2-({3-[2-(4-Chloro-1H-pyrazol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)-N-(2-methoxyphenyl)acetamide

  • Molecular FormulaC22H20ClN5O3S
  • Average mass469.944 Da
  • Monoisotopic mass469.097534 Da
  • ChemSpider ID12540328

More details:

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

2-({3-[2-(4-Chlor-1H-pyrazol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-chinazolinyl}sulfanyl)-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-({3-[2-(4-Chloro-1H-pyrazol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-({3-[2-(4-Chloro-1H-pyrazol-1-yl)éthyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3,4-dihydro-4-oxo-2-quinazolinyl]thio]-N-(2-methoxyphenyl)- [ACD/Index Name]
1005594-20-6 [RN]
2-({3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-oxo-3,4-dihydro-2-quinazolinyl}thio)-N-(2-methoxyphenyl)acetamide
2-({3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide
2-({3-[2-(4-CHLOROPYRAZOL-1-YL)ETHYL]-4-OXOQUINAZOLIN-2-YL}SULFANYL)-N-(2-METHOXYPHENYL)ACETAMIDE
2-[3-[2-(4-chloropyrazol-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
2-{3-[2-(4-Chloro-pyrazol-1-yl)-ethyl]-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl}-N-(2-methoxy-phenyl)-acetamide
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.684
    Molar Refractivity: 126.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.79
    ACD/KOC (pH 5.5): 1630.43
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.81
    ACD/KOC (pH 7.4): 1630.56
    Polar Surface Area: 114 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 332.1±7.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-016  (Modified Grain method)
    Subcooled liquid VP: 3.11E-013 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):  7.01
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -17.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.8755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7875  (months      )
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0005
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4798
 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):  4.15E-011 Pa (3.11E-013 mm Hg)
  Log Koa (Koawin est  ): 20.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+004 
       Octanol/air (Koa) model:  3.23E+007 
   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 =  66.5452 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 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    :  1.757E+004
      Log Koc:  4.245 

 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 = 1.285 (BCF = 19.26)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+016  hours   (7.48E+014 days)
    Half-Life from Model Lake : 1.958E+017  hours   (8.16E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       2.59e-006       3.86         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement