ChemSpider 2D Image | 6-Hydroxy-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-8(1H)-one | C6H8N4O2

6-Hydroxy-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-8(1H)-one

  • Molecular FormulaC6H8N4O2
  • Average mass168.153 Da
  • Monoisotopic mass168.064728 Da
  • ChemSpider ID114263

More details:

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

6-Hydroxy-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-8(1H)-on [German] [ACD/IUPAC Name]
6-Hydroxy-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-8(1H)-one [ACD/IUPAC Name]
6-Hydroxy-4,5,6,7-tétrahydroimidazo[4,5-e][1,4]diazépin-8(1H)-one [French] [ACD/IUPAC Name]
Imidazo[4,5-e][1,4]diazepin-8(1H)-one, 4,5,6,7-tetrahydro-6-hydroxy- [ACD/Index Name]
119239-43-9 [RN]
4,5,6,7-Tetrahydro-6-hydroxy-3H-imidazo-(4,5e)(1,4)diazepin-8-one
89354-15-4 [RN]
949-33-7 [RN]
Azepinomycin
Imidazo(4,5-e)(1,4)diazepin-8(1H)-one, 4,5,6,7-tetrahydro-6-hydroxy-
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 803.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.5±3.0 kJ/mol
Flash Point: 439.7±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.49
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.03
Polar Surface Area: 90 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 111.1±3.0 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) =  -2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  1.94e+005
       log Kow used: -2.11 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (KowWin est)
  Log Kaw used:  -16.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.9257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8316  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.1919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0528
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  55.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3313 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.974E+014  hours   (3.739E+013 days)
    Half-Life from Model Lake :  9.79E+015  hours   (4.079E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.33e-008       2.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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