ChemSpider 2D Image | 7,7'-(1,2-Ethanediyl)bis(2-amino-3,7-dihydro-6H-purin-6-one) | C12H12N10O2

7,7'-(1,2-Ethanediyl)bis(2-amino-3,7-dihydro-6H-purin-6-one)

  • Molecular FormulaC12H12N10O2
  • Average mass328.289 Da
  • Monoisotopic mass328.114471 Da
  • ChemSpider ID112346

More details:

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

6H-Purin-6-one, 7,7'-(1,2-ethanediyl)bis[2-amino-3,7-dihydro- [ACD/Index Name]
7,7'-(1,2-Ethandiyl)bis(2-amino-3,7-dihydro-6H-purin-6-on) [German] [ACD/IUPAC Name]
7,7'-(1,2-Ethanediyl)bis(2-amino-3,7-dihydro-6H-purin-6-one) [ACD/IUPAC Name]
7,7'-(1,2-Éthanediyl)bis(2-amino-3,7-dihydro-6H-purin-6-one) [French] [ACD/IUPAC Name]
1,2-di(7-guanyl)ethane
6H-Purine-6-one, 7,7'-(1,2-ethanediyl)bis(2-amino-1,7-dihydro-
7,7'-(Ethane-1,2-diyl)bis(2-amino-1H-purin-6(7H)-one)
7,7'-ETHANE-1,2-DIYLBIS(2-AMINO-3,7-DIHYDRO-6H-PURIN-6-ONE)
72409-55-3 [RN]
75116-75-5 [RN]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 879.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.8±3.0 kJ/mol
Flash Point: 485.5±37.1 °C
Index of Refraction: 2.095
Molar Refractivity: 79.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.40
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.54
Polar Surface Area: 171 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 135.7±7.0 dyne/cm
Molar Volume: 149.7±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) =  -2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-017  (Modified Grain method)
    Subcooled liquid VP: 4.55E-014 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):  9.768e+004
       log Kow used: -2.78 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.78  (KowWin est)
  Log Kaw used:  -24.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1238
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2038  (months      )
   Biowin4 (Primary Survey Model) :   3.1573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4647
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1416
 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):  6.07E-012 Pa (4.55E-014 mm Hg)
  Log Koa (Koawin est  ): 21.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E+005 
       Octanol/air (Koa) model:  1.12E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.8283 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3528
      Log Koc:  3.548 

 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: -2.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+023  hours   (4.955E+021 days)
    Half-Life from Model Lake : 1.297E+024  hours   (5.406E+022 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       5.1e-012        1.69         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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