ChemSpider 2D Image | 1-NO-cAMP | C10H12N5O7P

1-NO-cAMP

  • Molecular FormulaC10H12N5O7P
  • Average mass345.205 Da
  • Monoisotopic mass345.047424 Da
  • ChemSpider ID10574807

  • 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-1-oxydo-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-1-oxido-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-1-oxido-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide [ACD/IUPAC Name]
1-NO-cAMP
4H-Furo[3,2-d]-1,3,2-dioxaphosphorin-7-ol, 6-(6-amino-1-oxido-9H-purin-9-yl)tetrahydro-2-hydroxy-, 2-oxide, (4aR,6R,7R,7aS)- [ACD/Index Name]
(4aR,6R,7R,7aS)-6-(6-amino-1-oxo-9H-1λ(5)-purin-9-yl)-2,7-dihydroxytetrahydro-2H,4H-2λ(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one
3',5'-cyclic AMP 1-oxide
3',5'-cyclic AMP N1-oxide
75912-25-3 [RN]
adenosine cyclic 3',5'-phosphate
More...
  • Miscellaneous

    • Chemical Class:

      A 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. ChEBI CHEBI:84597

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

Density: 2.5±0.1 g/cm3
Boiling Point: 794.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.1±3.0 kJ/mol
Flash Point: 434.0±35.7 °C
Index of Refraction: 2.013
Molar Refractivity: 68.8±0.5 cm3
#H bond acceptors: 12
#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: 177 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 164.6±7.0 dyne/cm
Molar Volume: 136.4±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) =  -2.84

 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):  8.468e+004
       log Kow used: -2.84 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1603
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2270
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2807
 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 (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.8269 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.571 Min
   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: -2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.342E+012  hours   (1.392E+011 days)
    Half-Life from Model Lake : 3.645E+013  hours   (1.519E+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       1.54e-005       0.886        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

Click to predict properties on the Chemicalize site


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