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ChemSpider 2D Image | 2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide | C22H22ClN3O4S2

2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide

  • Molecular FormulaC22H22ClN3O4S2
  • Average mass492.011 Da
  • Monoisotopic mass491.074036 Da
  • ChemSpider ID4017417

More details:

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

2-{[3-(4-Chlorbenzyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide [ACD/IUPAC Name]
2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-(1,1-dioxydotétrahydro-3-thiophényl)-N-méthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-[(4-chlorophenyl)methyl]-3,4-dihydro-4-oxo-2-quinazolinyl]thio]-N-methyl-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 741.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 402.0±35.7 °C
Index of Refraction: 1.688
Molar Refractivity: 128.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.39
ACD/KOC (pH 5.5): 391.34
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.39
ACD/KOC (pH 7.4): 391.34
Polar Surface Area: 121 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 336.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-016  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  24.48
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -17.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7512
   Biowin2 (Non-Linear Model)     :   0.3519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7969  (months      )
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3607
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8469
 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):  9.11E-011 Pa (6.83E-013 mm Hg)
  Log Koa (Koawin est  ): 19.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+004 
       Octanol/air (Koa) model:  9.25E+006 
   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 =  64.4166 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 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    :  1.659E+005
      Log Koc:  5.220 

 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 = 0.668 (BCF = 4.656)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.321E+016  hours   (1.384E+015 days)
    Half-Life from Model Lake : 3.623E+017  hours   (1.51E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       9e-007          3.98         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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