ChemSpider 2D Image | (S)-1,4-Diazabicyclo[4.3.0]nonane | C7H14N2

(S)-1,4-Diazabicyclo[4.3.0]nonane

  • Molecular FormulaC7H14N2
  • Average mass126.200 Da
  • Monoisotopic mass126.115700 Da
  • ChemSpider ID683020

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(8aS)-octahydropyrrolo[1,2-a]piperazine
(8aS)-Octahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
(8aS)-Octahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
(8aS)-Octahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
(S)-1,4-Diazabicyclo[4.3.0]nonane
93643-24-4 [RN]
MFCD03787926 [MDL number]
Pyrrolo[1,2-a]pyrazine, octahydro-, (8aS)- [ACD/Index Name]
(6R)-1,4-Diazabicyclo[4.3.0]nonane
(6S)-1,4-Diazabicyclo[4.3.0]nonane
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-16918]

    • Safety:

      20/21/22 Novochemy [NC-16918]
      20/21/36/37/39 Novochemy [NC-16918]
      26-36/37/39-45 Alfa Aesar H52295
      34 Alfa Aesar H52295
      8 Alfa Aesar H52295
      Corrosive SynQuest 3H32-1-J6, 68318
      Danger Alfa Aesar H52295
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H52295
      GHS07; GHS09 Novochemy [NC-16918]
      H314 Alfa Aesar H52295
      H332; H403 Novochemy [NC-16918]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H52295
      P332+P313; P305+P351+P338 Novochemy [NC-16918]
      R22 Novochemy [NC-16918]
      Warning Novochemy [NC-16918]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 88.8±9.4 °C
Index of Refraction: 1.534
Molar Refractivity: 37.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 15 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 121.9±5.0 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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.32  (Modified Grain method)
    Subcooled liquid VP: 0.338 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):  6.431e+005
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.263E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.5259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4159
   Biowin6 (MITI Non-Linear Model):   0.2785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7421
 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):  45.1 Pa (0.338 mm Hg)
  Log Koa (Koawin est  ): 7.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-008 
       Octanol/air (Koa) model:  2.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1678 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.4
      Log Koc:  2.377 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+005  hours   (7308 days)
    Half-Life from Model Lake : 1.913E+006  hours   (7.973E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0395          2.02         1000       
   Water     47.2            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.092           8.1e+003     0          
     Persistence Time: 849 hr

Click to predict properties on the Chemicalize site


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