ChemSpider 2D Image | riboprine | C15H21N5O4

riboprine

  • Molecular FormulaC15H21N5O4
  • Average mass335.358 Da
  • Monoisotopic mass335.159363 Da
  • ChemSpider ID22815
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

231-771-3 [EINECS]
2514
6-(g,g-Dimethylallylamino)purine Riboside
6-(γ,γ-Dimethylallylamino)purine riboside
6-(γ,γ-Dimethylallylamino)purine riboside
6-N-((3-Methyl-2-butenyl)amino)-9-b-D-ribofuranosyl-9H-purine
7724-76-7 [RN]
8EU82FAZ5J
Adenosine, N-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Adenosine, N-(3-methyl-2-butenyl)-
More...

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

CHEBI:62881 [DBID]
NSC 105546 [DBID]
SQ 22558 [DBID]
ZINC00057125 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 647.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 345.2±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 98.76
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.36
ACD/KOC (pH 7.4): 99.91
Polar Surface Area: 126 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 214.8±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-016  (Modified Grain method)
    Subcooled liquid VP: 6.17E-014 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):  1119
       log Kow used: 0.97 (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 :   7.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.307E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -19.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4830
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2137
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4856
 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):  8.23E-012 Pa (6.17E-014 mm Hg)
  Log Koa (Koawin est  ): 20.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+005 
       Octanol/air (Koa) model:  7.11E+007 
   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 = 334.2220 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.042 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+018  hours   (5.669E+016 days)
    Half-Life from Model Lake : 1.484E+019  hours   (6.185E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.24e-007       0.349        1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr




                    

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