ChemSpider 2D Image | 2-Nitro-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one | C13H13N3O3

2-Nitro-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

  • Molecular FormulaC13H13N3O3
  • Average mass259.261 Da
  • Monoisotopic mass259.095703 Da
  • ChemSpider ID337624

More details:






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

2-Nitro-7,8,9,10-tetrahydroazepino[2,1-b]chinazolin-12(6H)-on [German] [ACD/IUPAC Name]
2-Nitro-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one [ACD/IUPAC Name]
2-Nitro-7,8,9,10-tétrahydroazépino[2,1-b]quinazolin-12(6H)-one [French] [ACD/IUPAC Name]
Azepino[2,1-b]quinazolin-12(6H)-one, 7,8,9,10-tetrahydro-2-nitro- [ACD/Index Name]
2-nitro-11-hydro-6H,7H,8H,9H,10H-azaperhydroepino[2,1-b]quinazolin-12-one
2-nitro-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
2-nitro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
2-Nitro-7,8,9,10-tetrahydroazepino-[2,1-b]quinazolin-12(6H)-one
61938-71-4 [RN]
AC1L8GHG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_023331 [DBID]
NSC666865 [DBID]
ZINC00517876 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 453.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.8±29.3 °C
Index of Refraction: 1.712
Molar Refractivity: 68.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.29
ACD/KOC (pH 5.5): 233.53
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.29
ACD/KOC (pH 7.4): 233.53
Polar Surface Area: 78 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 174.5±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  180.5
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  382.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.938E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -9.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5292
   Biowin2 (Non-Linear Model)     :   0.3798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0032
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8322
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5022 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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 = 0.811 (BCF = 6.471)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+008  hours   (9.072E+006 days)
    Half-Life from Model Lake : 2.375E+009  hours   (9.896E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       6.92e-005       15.6         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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