ChemSpider 2D Image | 2-(Ethylsulfanyl)-6,7-dimethoxy-3-(2-phenylethyl)-4(3H)-quinazolinone | C20H22N2O3S

2-(Ethylsulfanyl)-6,7-dimethoxy-3-(2-phenylethyl)-4(3H)-quinazolinone

  • Molecular FormulaC20H22N2O3S
  • Average mass370.465 Da
  • Monoisotopic mass370.135101 Da
  • ChemSpider ID1536777

More details:

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

2-(Ethylsulfanyl)-6,7-dimethoxy-3-(2-phenylethyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Ethylsulfanyl)-6,7-dimethoxy-3-(2-phenylethyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(Éthylsulfanyl)-6,7-diméthoxy-3-(2-phényléthyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-(ethylthio)-6,7-dimethoxy-3-(2-phenylethyl)- [ACD/Index Name]
2-(ethylsulfanyl)-6,7-dimethoxy-3-(2-phenylethyl)quinazolin-4(3H)-one
2-(ethylthio)-6,7-dimethoxy-3-(2-phenylethyl)-4(3H)-quinazolinone
2-(ethylthio)-6,7-dimethoxy-3-(2-phenylethyl)quinazolin-4(3H)-one
2-ethylsulfanyl-6,7-dimethoxy-3-(2-phenylethyl)quinazolin-4-one
2-Ethylsulfanyl-6,7-dimethoxy-3-phenethyl-3H-quinazolin-4-one
669755-78-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537878 [DBID]
SMR000144120 [DBID]
ZINC02441817 [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: 556.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.1±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 444.95
    ACD/KOC (pH 5.5): 2736.92
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 444.95
    ACD/KOC (pH 7.4): 2736.92
    Polar Surface Area: 76 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 43.4±7.0 dyne/cm
    Molar Volume: 306.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-011  (Modified Grain method)
    Subcooled liquid VP: 9.41E-009 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):  1.161
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.157E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -12.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2279
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1572  (months      )
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2290
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1341
 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):  1.25E-006 Pa (9.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  2.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1900 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.236E+004
      Log Koc:  4.627 

 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 = 2.548 (BCF = 353.5)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.645E+011  hours   (1.102E+010 days)
    Half-Life from Model Lake : 2.886E+012  hours   (1.202E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       2.7e-006        5.44         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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