ChemSpider 2D Image | IN00200 | C13H14N2O

IN00200

  • Molecular FormulaC13H14N2O
  • Average mass214.263 Da
  • Monoisotopic mass214.110611 Da
  • ChemSpider ID70520

More details:






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

4425-23-4 [RN]
6,7,8,9,10,12-hexahydroazepino(2,1-b)quinazolin-12-one
7,8,9,10-Tetrahydro-6H-azepino[2,1- b]quinazolin-12-one
7,8,9,10-Tetrahydroazepino[2,1-b]chinazolin-12(6H)-on [German] [ACD/IUPAC Name]
7,8,9,10-Tetrahydroazepino[2,1-b]quinazolin-12(6H)-one [ACD/IUPAC Name]
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- [ACD/Index Name]
IN00200
1,2,3,4-Tetrahydro-5H,11H-azepino(2,1-b)quinazolin-11-one
2,3-pentamethylene-3,4-dihydroquinazol-4-one
More...

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

BRN 0010818 [DBID]
EU-0084374 [DBID]
MLS000086245 [DBID]
SMR000021754 [DBID]
ZINC00225479 [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: 372.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.9±23.2 °C
    Index of Refraction: 1.663
    Molar Refractivity: 62.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.52
    ACD/KOC (pH 5.5): 266.76
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.33
    ACD/KOC (pH 7.4): 279.02
    Polar Surface Area: 33 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 169.1±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) =  2.14
        Log Kow (Exper. database match) =  2.00
           Exper. Ref:  Sangster (1994)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  372.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  139.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.68E-006  (Modified Grain method)
        Subcooled liquid VP: 3.8E-005 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):  722.9
           log Kow used: 2.00 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  786.29 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.10E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.045E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.00  (exp database)
      Log Kaw used:  -7.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.347
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8557
       Biowin2 (Non-Linear Model)     :   0.9345
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6715  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7440  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3328
       Biowin6 (MITI Non-Linear Model):   0.2477
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7136
     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):  0.00507 Pa (3.8E-005 mm Hg)
      Log Koa (Koawin est  ): 9.347
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000592 
           Octanol/air (Koa) model:  0.000546 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0209 
           Mackay model           :  0.0452 
           Octanol/air (Koa) model:  0.0418 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.4813 E-12 cm3/molecule-sec
          Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.342 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0331 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2262
          Log Koc:  3.354 
    
     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 = 0.840 (BCF = 6.918)
           log Kow used: 2.00 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.791E+005  hours   (3.246E+004 days)
        Half-Life from Model Lake :   8.5E+006  hours   (3.541E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.15  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       0.0107          14.7         1000       
       Water     23.1            900          1000       
       Soil      76.8            1.8e+003     1000       
       Sediment  0.0893          8.1e+003     0          
         Persistence Time: 1.41e+003 hr
    
    
    
    
                        

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