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ChemSpider 2D Image | 6,6'-[(E)-1,2-Diazenediyl]bis(7H-purine) | C10H6N10

6,6'-[(E)-1,2-Diazenediyl]bis(7H-purine)

  • Molecular FormulaC10H6N10
  • Average mass266.222 Da
  • Monoisotopic mass266.077698 Da
  • ChemSpider ID91726
  • Double-bond stereo - Double-bond stereo


More details:






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

6,6'-[(E)-1,2-Diazendiyl]bis(7H-purin) [German] [ACD/IUPAC Name]
6,6'-[(E)-1,2-Diazenediyl]bis(7H-purine) [ACD/IUPAC Name]
6,6'-[(E)-1,2-Diazènediyl]bis(7H-purine) [French] [ACD/IUPAC Name]
7H-Purine, 6,6'-[(E)-1,2-diazenediyl]bis- [ACD/Index Name]
26227-04-3 [RN]
2704-79-2 [RN]
6,6'-(e)-diazene-1,2-diylbis(7h-purine)
6,6'-Azobis-1H-purine
6,6'-azopurine
6-[2-(7H-PURIN-6-YL)DIAZEN-1-YL]-7H-PURINE

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

NSC 529746 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 826.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 115.9±3.0 kJ/mol
Flash Point: 453.3±32.9 °C
Index of Refraction: 2.141
Molar Refractivity: 69.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.72
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 134 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 119.4±7.0 dyne/cm
Molar Volume: 126.7±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) =  -1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  527
       log Kow used: -1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.51  (KowWin est)
  Log Kaw used:  -18.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3790
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0929
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  9.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5320 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.19
      Log Koc:  1.008 

 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)
       log Kow used: -1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.777E+016  hours   (1.99E+015 days)
    Half-Life from Model Lake : 5.211E+017  hours   (2.171E+016 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       1.26e-010       9            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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