ChemSpider 2D Image | 7-Nitroquinazolin-4-ol | C8H5N3O3

7-Nitroquinazolin-4-ol

  • Molecular FormulaC8H5N3O3
  • Average mass191.144 Da
  • Monoisotopic mass191.033096 Da
  • ChemSpider ID295973

More details:






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

4(1H)-Quinazolinone, 7-nitro- [ACD/Index Name]
4-quinazolinol, 7-nitro-
7-NITRO-3H-QUINAZOLIN-4-ONE
7-Nitro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
7-Nitro-4(1H)-quinazolinone [ACD/IUPAC Name]
7-Nitro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
7-Nitroquinazolin-4(3H)-one
7-Nitroquinazolin-4-ol
MFCD00089998 [MDL number]
[20872-93-9]
More...

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

AF-956/20094050 [DBID]
CCRIS 4693 [DBID]
NSC338201 [DBID]
ZINC04552221 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 381.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.4±28.4 °C
Index of Refraction: 1.740
Molar Refractivity: 46.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.25
ACD/KOC (pH 5.5): 98.11
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 98.11
Polar Surface Area: 87 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 76.5±7.0 dyne/cm
Molar Volume: 116.4±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-008  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  9225
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1178
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1647
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0974
 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):  9.49E-005 Pa (7.12E-007 mm Hg)
  Log Koa (Koawin est  ): 10.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.533 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4398 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.8
      Log Koc:  2.643 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.621E+008  hours   (2.342E+007 days)
    Half-Life from Model Lake : 6.132E+009  hours   (2.555E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       5.05e-005       12           1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr




                    

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