ChemSpider 2D Image | 4-Methyl-1H-pyrimido[4,5-b][1,5]benzodiazepine-2,5-dione | C12H8N4O2

4-Methyl-1H-pyrimido[4,5-b][1,5]benzodiazepine-2,5-dione

  • Molecular FormulaC12H8N4O2
  • Average mass240.217 Da
  • Monoisotopic mass240.064728 Da
  • ChemSpider ID19981017

More details:

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

4-Methyl-1H-pyrimido[4,5-b][1,5]benzodiazepin-2,5-dion [German] [ACD/IUPAC Name]
4-Methyl-1H-pyrimido[4,5-b][1,5]benzodiazepine-2,5-dione [ACD/IUPAC Name]
4-Méthyl-1H-pyrimido[4,5-b][1,5]benzodiazépine-2,5-dione [French] [ACD/IUPAC Name]
5H-Pyrimido[4,5-b][1,5]benzodiazepin-5-one, 2-hydroxy-4-methyl- [ACD/Index Name]
131563-03-6 [RN]
2-hydroxy-4-methylpyrimido(4,5-b)(1,5)benzodiazepin-5-one
2-hydroxy-4-methylpyrimido[4,5-b][1,5]benzodiazepin-5-one
4-Methyl-3H-pyrimido[4,5-b][1,5]benzodiazepine-2,5-dione

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

Density: 1.6±0.1 g/cm3
Boiling Point: 611.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 323.5±34.3 °C
Index of Refraction: 1.777
Molar Refractivity: 63.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -2.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 152.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-007 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):  215.8
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  823.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -12.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8037
   Biowin2 (Non-Linear Model)     :   0.7471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1279
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2509
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1654 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.095E+004
      Log Koc:  4.040 

 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 = 1.188 (BCF = 15.41)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+011  hours   (4.982E+009 days)
    Half-Life from Model Lake : 1.304E+012  hours   (5.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.77e-007       1.65         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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