ChemSpider 2D Image | N(6)-butyryl-cAMP | C14H18N5O7P

N(6)-butyryl-cAMP

  • Molecular FormulaC14H18N5O7P
  • Average mass399.296 Da
  • Monoisotopic mass399.094391 Da
  • ChemSpider ID102951

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

13117-60-7 [RN]
Butanamide, N-[9-[(4aR,6R,7R,7aS)-tetrahydro-2,7-dihydroxy-2-oxido-4H-furo[3,2-d]-1,3,2-dioxaphosphorin-6-yl]-9H-purin-6-yl]- [ACD/Index Name]
N(6)-butyryl-cAMP
N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamid [German] [ACD/IUPAC Name]
N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide [ACD/IUPAC Name]
N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxydotétrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide [French] [ACD/IUPAC Name]
29117-37-1 [RN]
32266-36-7 [RN]
33116-16-4 [RN]
6-MB-cAMP
More...

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

13117-60-7,29117-37-1,32266-36-7,33116-16-4 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a butyryl substituent. ChEBI CHEBI:84605

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.814
Molar Refractivity: 87.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 4
#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: 168 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 97.6±7.0 dyne/cm
Molar Volume: 201.7±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) =  -1.57

 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):  3322
       log Kow used: -1.57 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.584E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -28.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5790
   Biowin2 (Non-Linear Model)     :   0.0927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0014
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0369
 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  ): 26.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  9.68E+013 
   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 = 294.3584 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.162 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: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.006E+026  hours   (2.919E+025 days)
    Half-Life from Model Lake : 7.643E+027  hours   (3.184E+026 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       7.87e-020       0.872        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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