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Search term: XEAAIJWYCBLWNK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one | C9H11N5O2

6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one

  • Molecular FormulaC9H11N5O2
  • Average mass221.216 Da
  • Monoisotopic mass221.091278 Da
  • ChemSpider ID169988

More details:

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

4H-Pyrimido[4,5-b][1,4]diazepin-4-one, 6-acetyl-2-amino-3,7,8,9-tetrahydro- [ACD/Index Name]
6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,5-b][1,4]diazepin-4-on [German] [ACD/IUPAC Name]
6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,5-b][1,4]diazepin-4-one [ACD/IUPAC Name]
6-Acétyl-2-amino-1,7,8,9-tétrahydro-4H-pyrimido[4,5-b][1,4]diazépin-4-one [French] [ACD/IUPAC Name]
6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
80003-63-0 [RN]
2-Amino-4-oxo-6-acetyl-7,8-dihydro-3H,9H-pyrimidodiazepine
2-amino-6-acetyl-3,7,8,9-tetrahydro-3H-pyrimido[4,5-b][1,4]diazepin-4-one
4H-Pyrimido(4,5-b)(1,4)diazepin-4-one, 6-acetyl-2-amino-1,7,8,9-tetrahydro-
6-Acetyldihydrohomopterin
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-<ital>b</ital>][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. ChEBI CHEBI:27714
      A member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. ChEBI CHEBI:27714

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.782
Molar Refractivity: 54.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -3.76
ACD/LogD (pH 5.5): -3.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 75.2±7.0 dyne/cm
Molar Volume: 129.8±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  1e+006
       log Kow used: -1.77 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (KowWin est)
  Log Kaw used:  -14.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.6281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2449
   Biowin6 (MITI Non-Linear Model):   0.0563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3019
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.5824 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.4
      Log Koc:  2.783 

 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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+012  hours   (1.851E+011 days)
    Half-Life from Model Lake : 4.847E+013  hours   (2.02E+012 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       1.02e-007       1.49         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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