ChemSpider 2D Image | methyl 3-(2-hydroxyethyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate | C12H12N2O4S

methyl 3-(2-hydroxyethyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate

  • Molecular FormulaC12H12N2O4S
  • Average mass280.300 Da
  • Monoisotopic mass280.051788 Da
  • ChemSpider ID1448547

More details:

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

3-(2-Hydroxyéthyl)-4-oxo-2-thioxo-1,2,3,4-tétrahydro-7-quinazolinecarboxylate de méthyle [French] [ACD/IUPAC Name]
7-Quinazolinecarboxylic acid, 1,2,3,4-tetrahydro-3-(2-hydroxyethyl)-4-oxo-2-thioxo-, methyl ester [ACD/Index Name]
7-quinazolinecarboxylic acid, 3,4-dihydro-3-(2-hydroxyethyl)-2-mercapto-4-oxo-, methyl ester
methyl 3-(2-hydroxyethyl)-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate
Methyl 3-(2-hydroxyethyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxylate [ACD/IUPAC Name]
Methyl-3-(2-hydroxyethyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-7-chinazolincarboxylat [German] [ACD/IUPAC Name]
1,?2,?3,?4-?tetrahydro-?3-?(2-?hydroxyethyl)?-?4-?oxo-?2-?thioxo-?7-?Quinazolinecarboxyli?c acid, methyl ester
3-(2-Hydroxy-ethyl)-2-mercapto-4-oxo-3,4-dihydro-quinazoline-7-carboxylic acid methyl ester
3-(2-Hydroxy-ethyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-quinazoline-7-carboxylic acid methyl ester
725691-79-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000051919 [DBID]
SMR000081081 [DBID]
ZINC02241326 [DBID]
ZINC03394795 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 473.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 240.2±31.5 °C
    Index of Refraction: 1.683
    Molar Refractivity: 70.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 0.85
    ACD/BCF (pH 5.5): 2.60
    ACD/KOC (pH 5.5): 68.94
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.60
    ACD/KOC (pH 7.4): 68.90
    Polar Surface Area: 111 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 81.7±5.0 dyne/cm
    Molar Volume: 186.2±5.0 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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  653.5
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.869E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -14.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3673
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7715  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7603
   Biowin6 (MITI Non-Linear Model):   0.7098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3089
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 14.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  42.5 
   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 =  32.6895 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.926 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.343E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.135  days   
  Kb Half-Life at pH 7:       4.110  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.633E+012  hours   (2.347E+011 days)
    Half-Life from Model Lake : 6.146E+013  hours   (2.561E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.55e-005       7.85         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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