ChemSpider 2D Image | MFCD03223048 | C26H25N3O3S

MFCD03223048

  • Molecular FormulaC26H25N3O3S
  • Average mass459.560 Da
  • Monoisotopic mass459.161652 Da
  • ChemSpider ID1455171

More details:

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

Acetamide, 2-[[3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-2-quinazolinyl]thio]-N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
MFCD03223048
N-(2-Ethyl-6-methylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-2-{[3-(4-méthoxyphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2-ethyl-6-methylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
840462-28-4 [RN]
N-(2-ethyl-6-methylphenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
N-(6-ethyl-2-methylphenyl)-2-[3-(4-methoxyphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.636
    Molar Refractivity: 132.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2826.31
    ACD/KOC (pH 5.5): 10279.16
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2826.76
    ACD/KOC (pH 7.4): 10280.82
    Polar Surface Area: 96 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 369.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-016  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  0.189
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -13.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1903
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8673  (months      )
   Biowin4 (Primary Survey Model) :   3.5356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0802
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7981
 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):  5.05E-011 Pa (3.79E-013 mm Hg)
  Log Koa (Koawin est  ): 18.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E+004 
       Octanol/air (Koa) model:  7.28E+005 
   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 =  40.1427 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.197 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    :  3.815E+005
      Log Koc:  5.581 

 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 = 2.759 (BCF = 574)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.922E+012  hours   (2.051E+011 days)
    Half-Life from Model Lake :  5.37E+013  hours   (2.237E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00566         6.39         1000       
   Water     7.85            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.57            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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