ChemSpider 2D Image | 1,8-Diazabicycloundec-7-ene | C9H16N2

1,8-Diazabicycloundec-7-ene

  • Molecular FormulaC9H16N2
  • Average mass152.237 Da
  • Monoisotopic mass152.131348 Da
  • ChemSpider ID73246

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

1,8-Diaza-7-bicyclo[5.4.0]undecene
1,8-Diazabicyclo[5.4.0]undec-7-ene
1,8-Diazabicycloundec-7-ene [ACD/IUPAC Name] [Wiki]
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin [German] [ACD/IUPAC Name]
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine [ACD/IUPAC Name]
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azépine [French] [ACD/IUPAC Name]
229-713-7 [EINECS]
6674-22-2 [RN]
DBU
Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

139009_ALDRICH [DBID]
33481_FLUKA [DBID]
33482_FLUKA [DBID]
MLS000039793 [DBID]
NSC 111184 [DBID]
NSC111184 [DBID]
SMR000036948 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 274.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.9±18.7 °C
Index of Refraction: 1.592
Molar Refractivity: 45.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 16 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 135.8±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) =  2.70
    Log Kow (Exper. database match) =  1.38
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0553  (Modified Grain method)
    Subcooled liquid VP: 0.0766 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):  4917
       log Kow used: 1.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (exp database)
  Log Kaw used:  -4.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.6999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4170
   Biowin6 (MITI Non-Linear Model):   0.5057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1240
 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):  10.2 Pa (0.0766 mm Hg)
  Log Koa (Koawin est  ): 5.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-007 
       Octanol/air (Koa) model:  7.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.35E-005 
       Octanol/air (Koa) model:  5.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5821 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1437
      Log Koc:  3.157 

 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 = 0.363 (BCF = 2.305)
       log Kow used: 1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  1.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      375.6  hours   (15.65 days)
    Half-Life from Model Lake :       4200  hours   (175 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.894           7.21         1000       
   Water     39.9            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 372 hr




                    

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