ChemSpider 2D Image | 2-{[2-(4-sec-Butoxyphenoxy)ethyl]sulfanyl}-4(1H)-quinazolinone | C20H22N2O3S

2-{[2-(4-sec-Butoxyphenoxy)ethyl]sulfanyl}-4(1H)-quinazolinone

  • Molecular FormulaC20H22N2O3S
  • Average mass370.465 Da
  • Monoisotopic mass370.135101 Da
  • ChemSpider ID2053036

More details:

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

2-({2-[4-(butan-2-yloxy)phenoxy]ethyl}sulfanyl)-3,4-dihydroquinazolin-4-one
2-({2-[4-(SEC-BUTOXY)PHENOXY]ETHYL}SULFANYL)-3H-QUINAZOLIN-4-ONE
2-{[2-(4-sec-Butoxyphenoxy)ethyl]sulfanyl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-{[2-(4-sec-Butoxyphenoxy)ethyl]sulfanyl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{[2-(4-sec-Butoxyphénoxy)éthyl]sulfanyl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-{[2-(4-sec-Butoxyphenoxy)ethyl]sulfanyl}quinazolin-4(1H)-one
2-{[2-(4-sec-Butoxyphenoxy)ethyl]sulfanyl}quinazolin-4(3H)-one
4(1H)-Quinazolinone, 2-[[2-[4-(1-methylpropoxy)phenoxy]ethyl]thio]- [ACD/Index Name]
4(3H)-quinazolinone, 2-[[2-[4-(1-methylpropoxy)phenoxy]ethyl]thio]-
2-([2-(4-SEC-BUTOXYPHENOXY)ETHYL]THIO)QUINAZOLIN-4(1H)-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11665302 [DBID]
BAS 00665329 [DBID]
EU-0044062 [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: 547.8±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.1±31.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1073.16
    ACD/KOC (pH 5.5): 5139.81
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1073.16
    ACD/KOC (pH 7.4): 5139.82
    Polar Surface Area: 85 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 301.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.3415
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.610E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -12.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6012
   Biowin2 (Non-Linear Model)     :   0.5836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1293  (months      )
   Biowin4 (Primary Survey Model) :   3.3591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0069
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0962
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 17.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  1.34E+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 = 107.7330 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 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    :  1.457E+005
      Log Koc:  5.163 

 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 = 3.028 (BCF = 1066)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.635E+011  hours   (1.515E+010 days)
    Half-Life from Model Lake : 3.966E+012  hours   (1.652E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000154        2.38         1000       
   Water     6.75            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

    Click to predict properties on the Chemicalize site


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