ChemSpider 2D Image | 3-(1-Methoxy-2-propanyl)-2-({[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-4(3H)-quinazolinone | C21H19N5O5S

3-(1-Methoxy-2-propanyl)-2-({[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-4(3H)-quinazolinone

  • Molecular FormulaC21H19N5O5S
  • Average mass453.471 Da
  • Monoisotopic mass453.110687 Da
  • ChemSpider ID4035634

More details:

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

3-(1-Methoxy-2-propanyl)-2-({[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(1-Methoxy-2-propanyl)-2-({[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl}sulfanyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(1-Méthoxy-2-propanyl)-2-({[5-(4-nitrophényl)-1,3,4-oxadiazol-2-yl]méthyl}sulfanyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2-methoxy-1-methylethyl)-2-[[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]thio]- [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: 648.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.2±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.34
ACD/KOC (pH 5.5): 654.89
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.34
ACD/KOC (pH 7.4): 654.89
Polar Surface Area: 152 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 309.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-015  (Modified Grain method)
    Subcooled liquid VP: 2.11E-012 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):  6.827
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.307E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -19.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0894
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9646  (months      )
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6868
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2729
 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):  2.81E-010 Pa (2.11E-012 mm Hg)
  Log Koa (Koawin est  ): 21.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  4.75E+008 
   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 =  65.3712 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.963 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    :  3.479E+004
      Log Koc:  4.541 

 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 = 1.038 (BCF = 10.9)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.421E+017  hours   (2.259E+016 days)
    Half-Life from Model Lake : 5.914E+018  hours   (2.464E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.28e-008       3.93         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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