ChemSpider 2D Image | 2,5-Diazatetracyclo[2.2.0.0~1,5~.0~2,4~]hexane | C4H4N2

2,5-Diazatetracyclo[2.2.0.01,5.02,4]hexane

  • Molecular FormulaC4H4N2
  • Average mass80.088 Da
  • Monoisotopic mass80.037445 Da
  • ChemSpider ID4142929

More details:

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

2,5-Diazatetracyclo[2.2.0.01,5.02,4]hexan [German] [ACD/IUPAC Name]
2,5-Diazatetracyclo[2.2.0.01,5.02,4]hexane [ACD/Index Name] [ACD/IUPAC Name]
2,5-Diazatétracyclo[2.2.0.01,5.02,4]hexane [French] [ACD/IUPAC Name]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 176.4±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 59.3±6.3 °C
Index of Refraction: 2.374
Molar Refractivity: 20.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.24
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.47
Polar Surface Area: 6 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 155.5±5.0 dyne/cm
Molar Volume: 33.2±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  125  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.51 (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:
       Aziridines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -2.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0690
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   2.8493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.4515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2221
 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):  1.61E+004 Pa (121 mm Hg)
  Log Koa (Koawin est  ): 2.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-010 
       Octanol/air (Koa) model:  3.6E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-009 
       Mackay model           :  1.49E-008 
       Octanol/air (Koa) model:  2.88E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4274 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.25
      Log Koc:  1.435 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.07  hours
    Half-Life from Model Lake :      195.8  hours   (8.157 days)

 Removal In Wastewater Treatment:
    Total removal:               4.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                2.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.06            20.7         1000       
   Water     57.2            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 439 hr

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