ChemSpider 2D Image | 8-(4'-Amino-4-biphenylyl)-2'-deoxyguanosine | C22H22N6O4

8-(4'-Amino-4-biphenylyl)-2'-deoxyguanosine

  • Molecular FormulaC22H22N6O4
  • Average mass434.448 Da
  • Monoisotopic mass434.170258 Da
  • ChemSpider ID2299495

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

8-(4'-Amino-4-biphenylyl)-2'-deoxyguanosine [ACD/IUPAC Name]
8-(4'-Amino-4-biphenylyl)-2'-desoxyguanosin [German] [ACD/IUPAC Name]
8-(4'-Amino-4-biphénylyl)-2'-désoxyguanosine [French] [ACD/IUPAC Name]
Guanosine, 8-(4'-amino[1,1'-biphenyl]-4-yl)-2'-deoxy- [ACD/Index Name]
8-(4'-Amino(1',1'-biphenyl)-4-yl)-2'-deoxyguanosine
86408-34-6 [RN]
dG-8-Abp
Dguo-8-abp
Guanosine, 8-(4'-amino(1',1'-biphenyl)-4-yl)-2'-deoxy-
N-(Deoxyguanosin-8-yl)-4-aminobiphenyl

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

Density: 1.7±0.1 g/cm3
Boiling Point: 817.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 448.4±37.1 °C
Index of Refraction: 1.806
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.37
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.62
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.77
Polar Surface Area: 161 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 77.6±7.0 dyne/cm
Molar Volume: 260.7±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  786.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-024  (Modified Grain method)
    Subcooled liquid VP: 1.97E-020 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):  1241
       log Kow used: 0.21 (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
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -25.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2771
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1726
 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):  2.63E-018 Pa (1.97E-020 mm Hg)
  Log Koa (Koawin est  ): 25.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+012 
       Octanol/air (Koa) model:  6.01E+012 
   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 = 298.1563 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.829 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.8
      Log Koc:  2.791 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.533E+023  hours   (3.139E+022 days)
    Half-Life from Model Lake : 8.218E+024  hours   (3.424E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.14e-006       0.856        1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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