ChemSpider 2D Image | 2,3-Dimethoxy-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one | C15H18N2O3

2,3-Dimethoxy-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

  • Molecular FormulaC15H18N2O3
  • Average mass274.315 Da
  • Monoisotopic mass274.131744 Da
  • ChemSpider ID337629

More details:

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

2,3-Dimethoxy-7,8,9,10-tetrahydroazepino[2,1-b]chinazolin-12(6H)-on [German] [ACD/IUPAC Name]
2,3-Dimethoxy-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one [ACD/IUPAC Name]
2,3-Diméthoxy-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-2,3-dimethoxy- [ACD/Index Name]
2,3-dimethoxy-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
2,3-dimethoxy-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one
475638-35-8 [RN]
MFCD03617945 [MDL number]

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

NCI60_023334 [DBID]
ZINC01642385 [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: 453.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.40
ACD/KOC (pH 5.5): 210.27
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.56
ACD/KOC (pH 7.4): 212.96
Polar Surface Area: 51 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 212.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  511.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.278E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -9.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0909
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5290
   Biowin6 (MITI Non-Linear Model):   0.4011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3258
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  0.0964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6959 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1170
      Log Koc:  3.068 

 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 = 0.678 (BCF = 4.764)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.525E+008  hours   (1.052E+007 days)
    Half-Life from Model Lake : 2.755E+009  hours   (1.148E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.55e-005       8.94         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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