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ChemSpider 2D Image | 1,4-diazepine | C5H6N2

1,4-diazepine

  • Molecular FormulaC5H6N2
  • Average mass94.115 Da
  • Monoisotopic mass94.053101 Da
  • ChemSpider ID10696245

More details:





Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-diazepine
2H-1,4-Diazepin [German] [ACD/IUPAC Name]
2H-1,4-Diazepine [ACD/Index Name] [ACD/IUPAC Name]
2H-1,4-Diazépine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.0 g/cm3
Boiling Point: 206.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 42.4±0.0 kJ/mol
Flash Point: 69.9±0.0 °C
Index of Refraction: 1.536
Molar Refractivity: 29.1±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.15
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.98
Polar Surface Area: 25 Å2
Polarizability: 11.6±0.0 10-24cm3
Surface Tension: 38.1±0.0 dyne/cm
Molar Volume: 93.4±0.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1580
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1275.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -1.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4891
   Biowin6 (MITI Non-Linear Model):   0.4609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6479
 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):  409 Pa (3.07 mm Hg)
  Log Koa (Koawin est  ): 4.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-009 
       Octanol/air (Koa) model:  2.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-007 
       Mackay model           :  5.86E-007 
       Octanol/air (Koa) model:  2.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3150 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.265 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 4.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 1.000 (BCF = 10.01)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000387 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.458  hours
    Half-Life from Model Lake :      108.2  hours   (4.507 days)

 Removal In Wastewater Treatment:
    Total removal:              17.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:               14.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            5.14         1000       
   Water     31.3            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 255 hr




                    

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