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ChemSpider 2D Image | 2-Mercapto-6,7-dimethoxy-3-methylquinazolin-4(3H)-one | C11H12N2O3S

2-Mercapto-6,7-dimethoxy-3-methylquinazolin-4(3H)-one

  • Molecular FormulaC11H12N2O3S
  • Average mass252.290 Da
  • Monoisotopic mass252.056870 Da
  • ChemSpider ID1503629

More details:

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

183170-38-9 [RN]
2-Mercapto-6,7-dimethoxy-3-methylquinazolin-4(3H)-one
4(1H)-Quinazolinone, 2,3-dihydro-6,7-dimethoxy-3-methyl-2-thioxo- [ACD/Index Name]
6,7-dimethoxy-3-methyl-2-sulfanylquinazolin-4(3H)-one
6,7-Dimethoxy-3-methyl-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6,7-Dimethoxy-3-methyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
6,7-Diméthoxy-3-méthyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-mercapto-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
2-Mercapto-6,7-dimethoxy-3-methyl-3H-quinazolin-4-one
6,7-dimethoxy-3-methyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
More...

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

MFCD09041588 [DBID]
SDCCGMLS-0065086.P001 [DBID]
ZINC02362310 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 395.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.7±30.7 °C
Index of Refraction: 1.650
Molar Refractivity: 66.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.13
ACD/KOC (pH 5.5): 95.99
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.13
ACD/KOC (pH 7.4): 95.97
Polar Surface Area: 83 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 181.2±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-009  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  4115
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.510E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3116
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4170  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6230
   Biowin6 (MITI Non-Linear Model):   0.4895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3732
 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):  6.52E-005 Pa (4.89E-007 mm Hg)
  Log Koa (Koawin est  ): 10.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.624 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2168 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.769E+008  hours   (1.987E+007 days)
    Half-Life from Model Lake : 5.203E+009  hours   (2.168E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.46e-005       1.18         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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