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Search term: MF = 'C_{25}H_{24}N_{4}O_{2}S'
ChemSpider 2D Image | MFCD03223809 | C25H24N4O2S

MFCD03223809

  • Molecular FormulaC25H24N4O2S
  • Average mass444.549 Da
  • Monoisotopic mass444.161987 Da
  • ChemSpider ID1068550

More details:

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

437744-77-9 [RN]
Acetamide, 2-[[3,4-dihydro-3-(4-methylphenyl)-4-oxo-2-quinazolinyl]thio]-N-[4-(dimethylamino)phenyl]- [ACD/Index Name]
MFCD03223809
N-[4-(Dimethylamino)phenyl]-2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)phenyl]-2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)phényl]-2-{[3-(4-méthylphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-(Dimethylamino)phenyl)-2-((4-oxo-3-(p-tolyl)-3,4-dihydroquinazolin-2-yl)thio)acetamide
N-(4-Dimethylamino-phenyl)-2-(4-oxo-3-p-tolyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
N-[4-(DIMETHYLAMINO)PHENYL]-2-([3-(4-METHYLPHENYL)-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL]SULFANYL)ACETAMIDE
N-[4-(dimethylamino)phenyl]-2-[3-(4-methylphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]acetamide
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    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: 1.650
    Molar Refractivity: 130.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 140.45
    ACD/KOC (pH 5.5): 897.91
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 379.92
    ACD/KOC (pH 7.4): 2428.93
    Polar Surface Area: 90 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 358.1±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-016  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  0.1643
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.930E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -14.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8056
   Biowin2 (Non-Linear Model)     :   0.6065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7787  (months      )
   Biowin4 (Primary Survey Model) :   3.2607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2517
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0246
 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):  1.08E-010 Pa (8.11E-013 mm Hg)
  Log Koa (Koawin est  ): 19.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+004 
       Octanol/air (Koa) model:  6E+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 = 209.8295 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  4.581E+005
      Log Koc:  5.661 

 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 = 2.899 (BCF = 792.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+013  hours   (1.099E+012 days)
    Half-Life from Model Lake : 2.878E+014  hours   (1.199E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000469        1.22         1000       
   Water     7.32            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.7            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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