ChemSpider 2D Image | 6,7-DIMETHOXY-2-METHYLQUINAZOLIN-4-OL | C11H12N2O3

6,7-DIMETHOXY-2-METHYLQUINAZOLIN-4-OL

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID295972

More details:

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

35241-23-7 [RN]
4-Quinazolinol, 6,7-dimethoxy-2-methyl- [ACD/Index Name]
6,7-Dimethoxy-2-methyl-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6,7-Dimethoxy-2-methyl-4(1H)-quinazolinone [ACD/IUPAC Name]
6,7-Diméthoxy-2-méthyl-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
6,7-dimethoxy-2-methyl-4(3H)-quinazolinone
6,7-Dimethoxy-2-methylquinazolin-4(3H)-one
6,7-DIMETHOXY-2-METHYLQUINAZOLIN-4-OL
[35241-23-7] [RN]
2-[14-(2-oxiranyl)tetradecyl]oxirane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC338200 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 309.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 141.1±27.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 60.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): -1.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 172.7±3.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  2308
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -10.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6728
   Biowin2 (Non-Linear Model)     :   0.9221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3074
   Biowin6 (MITI Non-Linear Model):   0.1077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4847
 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):  8.36E-005 Pa (6.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0359 
       Octanol/air (Koa) model:  0.0828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8265 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.5
      Log Koc:  2.504 

 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 = 0.357 (BCF = 2.276)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.111E+008  hours   (2.13E+007 days)
    Half-Life from Model Lake : 5.576E+009  hours   (2.323E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.62e-005       1.27         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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