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Search term: MF = 'C_{25}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | MFCD03223051 | C25H23N3O3S

MFCD03223051

  • Molecular FormulaC25H23N3O3S
  • Average mass445.533 Da
  • Monoisotopic mass445.146027 Da
  • ChemSpider ID901838

More details:

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

763111-45-1 [RN]
Acetamide, 2-[[3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-2-quinazolinyl]thio]-N-(2-ethylphenyl)- [ACD/Index Name]
MFCD03223051
N-(2-Ethylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2-{[3-(4-méthoxyphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2-ETHYL-PH)-2-((3-(4-MEO-PH)-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL)THIO)ACETAMIDE
N-(2-Ethylphenyl)-2-((3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)thio)acetamide
N-(2-ethylphenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
N-(2-ethylphenyl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 128.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1097.19
    ACD/KOC (pH 5.5): 5221.92
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1097.23
    ACD/KOC (pH 7.4): 5222.10
    Polar Surface Area: 96 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 354.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-016  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  0.2259
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -14.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9732  (months      )
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0717
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5218
 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):  1.03E-010 Pa (7.73E-013 mm Hg)
  Log Koa (Koawin est  ): 18.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  8.41E+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 =  36.5901 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.508 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    :  2.307E+005
      Log Koc:  5.363 

 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 = 2.769 (BCF = 587.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.35E+012  hours   (2.229E+011 days)
    Half-Life from Model Lake : 5.836E+013  hours   (2.432E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0025          7.02         1000       
   Water     7.72            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.8             1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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