ChemSpider 2D Image | 2-Mercapto-3-(3-methoxypropyl)-3H-quinazolin-4-one | C12H14N2O2S

2-Mercapto-3-(3-methoxypropyl)-3H-quinazolin-4-one

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID1694629

More details:






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

216880-47-6 [RN]
2-Mercapto-3-(3-methoxypropyl)-3H-quinazolin-4-one
2-Mercapto-3-(3-methoxy-propyl)-3H-quinazolin-4-one
3-(3-Methoxypropyl)-2-sulfanylquinazolin-4(3H)-one
3-(3-methoxypropyl)-2-thioxo-1,2,3,4-tetrahydroquinazolin-4-one
3-(3-Methoxypropyl)-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(3-Methoxypropyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(3-Méthoxypropyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2,3-dihydro-3-(3-methoxypropyl)-2-thioxo- [ACD/Index Name]
[216880-47-6]
More...

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

MFCD01764300 [DBID]
BAS 04445503 [DBID]
EU-0094794 [DBID]
Maybridge1_000264 [DBID]
ZINC02383434 [DBID]
ZINC02946703 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 390.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.0±28.4 °C
Index of Refraction: 1.624
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 112.97
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 18.98
Polar Surface Area: 81 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 195.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.02E-007 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):  1371
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.306E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.8034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4037
   Biowin6 (MITI Non-Linear Model):   0.2231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 10.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4550 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.7 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.414 (BCF = 2.592)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.055E+007  hours   (3.356E+006 days)
    Half-Life from Model Lake : 8.787E+008  hours   (3.661E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000432        3.64         1000       
   Water     33.9            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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