ChemSpider 2D Image | 8-Bromoadenosine 3',5'-cyclic monophosphate | C10H11BrN5O6P

8-Bromoadenosine 3',5'-cyclic monophosphate

  • Molecular FormulaC10H11BrN5O6P
  • Average mass408.102 Da
  • Monoisotopic mass406.963013 Da
  • ChemSpider ID29689
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4aR,6R,7R,7aS) 2-Oxyde de 6-(6-amino-8-bromo-9H-purin-9-yl)tétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol [French] [ACD/IUPAC Name]
(4aR,6R,7R,7aS)-6-(6-Amino-8-brom-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2,7-diol-2-oxid [German] [ACD/IUPAC Name]
(4aR,6R,7R,7aS)-6-(6-Amino-8-bromo-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide [ACD/IUPAC Name]
4H-Furo[3,2-d]-1,3,2-dioxaphosphorin-7-ol, 6-(6-amino-8-bromo-9H-purin-9-yl)tetrahydro-2-hydroxy-, 2-oxide, (4aR,6R,7R,7aS)- [ACD/Index Name]
8-Br-cAMP
8-bromo-3',5'-cyclic AMP
8-Bromoadenosine 3',5'-cyclic monophosphate [Wiki]
8-Bromoadenosine 3',5'-monophosphate
8-bromoadenosine cyclic 3',5'-(hydrogen phosphate)
8-Bromoadenosine cyclic 3',5'-phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64211 [DBID]
B5386_SIGMA [DBID]
NSC 171719 [DBID]

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

Density: 2.8±0.1 g/cm3
Boiling Point: 741.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.5±35.7 °C
Index of Refraction: 2.038
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 165 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 153.1±7.0 dyne/cm
Molar Volume: 145.6±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) =  -1.47
    Log Kow (Exper. database match) =  -2.27
       Exper. Ref:  Korth,M & Engels,J (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  1.16e+004
       log Kow used: -2.27 (expkow database)
       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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.805E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.27  (exp database)
  Log Kaw used:  -26.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0205
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1777  (months      )
   Biowin4 (Primary Survey Model) :   3.1168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3761
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 24.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.78E+011 
   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 = 235.1163 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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    :  10
      Log Koc:  1.000 

 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: -2.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.16E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+025  hours   (4.248E+023 days)
    Half-Life from Model Lake : 1.112E+026  hours   (4.635E+024 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       4.55e-018       1.09         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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