ChemSpider 2D Image | dictyoquinazol A | C17H16N2O4

dictyoquinazol A

  • Molecular FormulaC17H16N2O4
  • Average mass312.320 Da
  • Monoisotopic mass312.110992 Da
  • ChemSpider ID552712

More details:

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

3-(2-Hydroxymethyl-4-methoxy-phenyl)-6-methoxy-3H-quinazolin-4-one
3-[2-(Hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[2-(Hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[2-(Hydroxyméthyl)-4-méthoxyphényl]-6-méthoxy-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-[2-(Hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy- [ACD/Index Name]
dictyoquinazol A
3-(2-Hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(3H)-quinazolinone
3-(2-hydroxymethyl-4-methoxyphenyl)-6-methoxy-4-quinazolinone
3-(2-Hydroxymethyl-4-methoxyphenyl)-6-methoxyl-4-quinazolinone
More...

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 286.4±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.90
ACD/KOC (pH 5.5): 124.06
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 124.06
Polar Surface Area: 71 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 242.0±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-012  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  263.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  639.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2316
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4681
   Biowin6 (MITI Non-Linear Model):   0.1900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0574
 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):  3.61E-008 Pa (2.71E-010 mm Hg)
  Log Koa (Koawin est  ): 15.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83 
       Octanol/air (Koa) model:  1.67E+003 
   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 =  50.9177 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.521 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    :  45.43
      Log Koc:  1.657 

 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 = 0.089 (BCF = 1.226)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.89E+012  hours   (1.621E+011 days)
    Half-Life from Model Lake : 4.244E+013  hours   (1.768E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.21e-005       5.04         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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