Found 1 result

Search term: VXLQEGSDBDDJQH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,4,5,12-Tetrahydro[1,3]diazepino[2,1-b]quinazolin-7(3H)-one | C12H13N3O

2,4,5,12-Tetrahydro[1,3]diazepino[2,1-b]quinazolin-7(3H)-one

  • Molecular FormulaC12H13N3O
  • Average mass215.251 Da
  • Monoisotopic mass215.105865 Da
  • ChemSpider ID4544513

More details:

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

[1,3]diazepino[2,1-b]quinazolin-7(1H)-one, 2,3,4,5-tetrahydro-
[1,3]Diazepino[2,1-b]quinazolin-7(3H)-one, 2,4,5,12-tetrahydro- [ACD/Index Name]
2,4,5,12-Tetrahydro[1,3]diazepino[2,1-b]chinazolin-7(3H)-on [German] [ACD/IUPAC Name]
2,4,5,12-Tetrahydro[1,3]diazepino[2,1-b]quinazolin-7(3H)-one [ACD/IUPAC Name]
2,4,5,12-Tétrahydro[1,3]diazépino[2,1-b]quinazolin-7(3H)-one [French] [ACD/IUPAC Name]
1H,2H,3H,4H,5H,7H-[1,3]diazepino[2,1-b]quinazolin-7-one
2,3,4,5-tetrahydro[1,3]diazepino[2,1-b]quinazolin-7(1H)-one
3,4,5,12-tetrahydro-2H-[1,3]diazepino[2,1-b]quinazolin-7-one
331851-54-8 [RN]
7,8,9,10-Tetrahydro-6H-5,6,10a-triaza-cyclohepta[b]naphthalen-11-one
More...

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

AE-848/36438013 [DBID]
MLS000066787 [DBID]
SDCCGMLS-0064413.P001 [DBID]
SMR000070256 [DBID]
ZINC00239244 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 376.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.2±23.2 °C
    Index of Refraction: 1.702
    Molar Refractivity: 61.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 4.49
    ACD/KOC (pH 5.5): 89.17
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.17
    ACD/KOC (pH 7.4): 142.31
    Polar Surface Area: 45 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 56.6±7.0 dyne/cm
    Molar Volume: 157.7±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  9525
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1692.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6215
   Biowin2 (Non-Linear Model)     :   0.6762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8714
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 11.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5717 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284
      Log Koc:  2.453 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.092E+009  hours   (2.538E+008 days)
    Half-Life from Model Lake : 6.646E+010  hours   (2.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.46e-006       4.79         1000       
   Water     43.4            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement