ChemSpider 2D Image | MFCD03050116 | C22H25N3O3S

MFCD03050116

  • Molecular FormulaC22H25N3O3S
  • Average mass411.517 Da
  • Monoisotopic mass411.161652 Da
  • ChemSpider ID913846

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

2-{[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-{[3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N,N-diethylacetamide [ACD/IUPAC Name]
2-{[3-(4-Éthoxyphényl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
2-{[3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}-N,N-diethylacetamide
477318-83-5 [RN]
Acetamide, 2-[[3-(4-ethoxyphenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]thio]-N,N-diethyl- [ACD/Index Name]
MFCD03050116
2-((3-(4-ETHOXY-PH)-4-OXO-3,4-DIHYDRO-2-QUINAZOLINYL)THIO)-N,N-DIETHYLACETAMIDE
2-((3-(4-Ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)thio)-N,N-diethylacetamide
2-[3-(4-ethoxyphenyl)-4-oxo(3-hydroquinazolin-2-ylthio)]-N,N-diethylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03795467 [DBID]
ZINC00778512 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 591.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.8±32.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 117.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 151.25
    ACD/KOC (pH 5.5): 1264.23
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.25
    ACD/KOC (pH 7.4): 1264.24
    Polar Surface Area: 88 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 340.3±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-013  (Modified Grain method)
    Subcooled liquid VP: 1.79E-010 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):  1.169
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.770E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -12.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1038
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1232  (months      )
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0198
 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):  2.39E-008 Pa (1.79E-010 mm Hg)
  Log Koa (Koawin est  ): 16.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  1.55E+004 
   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 =  48.6987 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.636 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    :  2.031E+004
      Log Koc:  4.308 

 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 = 2.318 (BCF = 207.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.689E+011  hours   (1.537E+010 days)
    Half-Life from Model Lake : 4.024E+012  hours   (1.677E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000128        5.27         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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