ChemSpider 2D Image | {[3-(2-methoxybenzyl)-4-oxo-3,4-dihydroquinazolin-2-yl]thio}acetic acid | C18H16N2O4S

{[3-(2-methoxybenzyl)-4-oxo-3,4-dihydroquinazolin-2-yl]thio}acetic acid

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID1567199

More details:

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

{[3-(2-Methoxybenzyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
{[3-(2-Methoxybenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[3-(2-Methoxybenzyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetic acid
{[3-(2-methoxybenzyl)-4-oxo-3,4-dihydroquinazolin-2-yl]thio}acetic acid
2-({3-[(2-methoxyphenyl)methyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetic acid
771499-51-5 [RN]
Acetic acid, 2-[[3,4-dihydro-3-[(2-methoxyphenyl)methyl]-4-oxo-2-quinazolinyl]thio]- [ACD/Index Name]
Acide {[3-(2-méthoxybenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acétique [French] [ACD/IUPAC Name]
([3-(2-METHOXYBENZYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL]THIO)ACETIC ACID
MFCD06347918 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.4±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.50
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 264.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  17.95
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -16.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9926
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6639  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1914
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 19.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  1.68E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6605 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1632
      Log Koc:  3.213 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.636E+015  hours   (1.515E+014 days)
    Half-Life from Model Lake : 3.966E+016  hours   (1.653E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.86e-009       4.7          1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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