ChemSpider 2D Image | diazepine | C5H6N2


  • Molecular FormulaC5H6N2
  • Average mass94.115 Da
  • Monoisotopic mass94.053101 Da
  • ChemSpider ID145874

More details:

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

1H-1,2-Diazepin [German] [ACD/IUPAC Name]
1H-1,2-Diazepine [ACD/Index Name] [ACD/IUPAC Name]
1H-1,2-Diazépine [French] [ACD/IUPAC Name]
diazepine [Wiki]
12688-68-5 [RN]
1489-06-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 209.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 80.7±19.8 °C
Index of Refraction: 1.536
Molar Refractivity: 29.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.77
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 37.14
Polar Surface Area: 24 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 93.4±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0509  (Modified Grain method)
    Subcooled liquid VP: 0.0704 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):  3.536e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3532e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -3.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.651
      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)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.4485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5814
 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):  9.39 Pa (0.0704 mm Hg)
  Log Koa (Koawin est  ): 3.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-007 
       Octanol/air (Koa) model:  1.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  8.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1400 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.3
      Log Koc:  2.360 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.37  hours   (1.057 days)
    Half-Life from Model Lake :      358.1  hours   (14.92 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           1.29         1000       
   Water     47.4            360          1000       
   Soil      52.3            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 301 hr


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