ChemSpider 2D Image | 6,7-dimethoxyquinazolin-4-ol | C10H10N2O3

6,7-dimethoxyquinazolin-4-ol

  • Molecular FormulaC10H10N2O3
  • Average mass206.198 Da
  • Monoisotopic mass206.069138 Da
  • ChemSpider ID1236751

More details:

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

13794-72-4 [RN]
4(1H)-quinazolinone, 6,7-dimethoxy-
4(3H)-Quinazolinone, 6,7-dimethoxy- [ACD/Index Name]
6,7-Dimethoxy-3,4-dihydroquinazolin-4-one
6,7-Dimethoxy-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
6,7-Dimethoxy-4(1H)-quinazolinone [ACD/IUPAC Name]
6,7-Diméthoxy-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
6,7-Dimethoxychinazolin-4(3H)-on
6,7-Dimethoxyquinazolin-4(1H)-one
6,7-dimethoxyquinazolin-4(3H)-one
More...

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

CCRIS 4693 [DBID]
Maybridge3_001466 [DBID]
SDCCGMLS-0065808.P001 [DBID]
ZINC00116236 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H58789
      36/37/38 Alfa Aesar H58789
      H302+H312+H332 W&J PharmaChem, Inc. [201263]
      H315-H319-H335 Alfa Aesar H58789
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H58789
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [201263]
      Warning Alfa Aesar H58789

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.0±25.9 °C
Index of Refraction: 1.601
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 55.26
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 55.23
Polar Surface Area: 60 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 154.5±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  2.666e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.860E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -10.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6794
   Biowin2 (Non-Linear Model)     :   0.9352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3612
   Biowin6 (MITI Non-Linear Model):   0.1349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6037
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.0076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.7012 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.3
      Log Koc:  2.295 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.568E+008  hours   (2.737E+007 days)
    Half-Life from Model Lake : 7.165E+009  hours   (2.986E+008 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       3.43e-005       1.17         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

Click to predict properties on the Chemicalize site


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