ChemSpider 2D Image | 5'-O-{[(4E)-4-Decen-1-ylamino](hydroxy)phosphoryl}-3'-deoxyadenosine | C20H33N6O5P

5'-O-{[(4E)-4-Decen-1-ylamino](hydroxy)phosphoryl}-3'-deoxyadenosine

  • Molecular FormulaC20H33N6O5P
  • Average mass468.487 Da
  • Monoisotopic mass468.225006 Da
  • ChemSpider ID4952543

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

5'-O-{[(4E)-4-Decen-1-ylamino](hydroxy)phosphoryl}-3'-deoxyadenosine [ACD/IUPAC Name]
5'-O-{[(4E)-4-Decen-1-ylamino](hydroxy)phosphoryl}-3'-desoxyadenosin [German] [ACD/IUPAC Name]
5'-O-{[(4E)-4-Décén-1-ylamino](hydroxy)phosphoryl}-3'-désoxyadénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[(4E)-4-decen-1-ylamino]hydroxyphosphinyl]-3'-deoxy- [ACD/Index Name]
[(2S,4R,5R)-5-(6-AMINOPURIN-9-YL)-4-HYDROXYOXOLAN-2-YL]METHOXY((4E)-DEC-4-EN-1-YLAMINO)PHOSPHINIC ACID
140686-45-9 [RN]
ACDPA
Adenosine 3',5'-cyclic decylphosphoramidate
Adenosine, cyclic 3',5'-(decylphosphoramidate)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 712.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 384.5±35.7 °C
Index of Refraction: 1.654
Molar Refractivity: 117.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 319.5±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) =  2.45

 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):  9.261
       log Kow used: 2.45 (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 :   1.38E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -26.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2106
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1951
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0952
 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  ): 28.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.23E+016 
   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 = 354.5206 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 362.1206 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.723 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.267 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  12.62
      Log Koc:  1.101 

 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 = 1.184 (BCF = 15.27)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.183E+024  hours   (3.826E+023 days)
    Half-Life from Model Lake : 1.002E+026  hours   (4.174E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.88e-018       0.539        1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

Click to predict properties on the Chemicalize site


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