ChemSpider 2D Image | Binodenoson | C17H25N7O4

Binodenoson

  • Molecular FormulaC17H25N7O4
  • Average mass391.425 Da
  • Monoisotopic mass391.196808 Da
  • ChemSpider ID7851353
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

144348-08-3 [RN]
2-(cyclohexylmethylidenehydrazino)adenosine
2-[(2E)-2-(Cyclohexylmethylen)hydrazino]adenosin [German] [ACD/IUPAC Name]
2-[(2E)-2-(Cyclohexylmethylene)hydrazino]adenosine [ACD/IUPAC Name]
2-[(2E)-2-(Cyclohexylméthylène)hydrazino]adénosine [French] [ACD/IUPAC Name]
Adenosine, 2-[(2E)-2-(cyclohexylmethylene)hydrazinyl]- [ACD/Index Name]
Binodenoson [USAN]
LJA4M1L5LG
MRE0470
(2R,3R,4S,5R)-2-(6-Amino-2-(2-(cyclohexylmethylene)hydrazinyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
More...

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

8174 [DBID]
D03120 [DBID]
MRE-0470 [DBID]
SHA-174 [DBID]
Wrc 0470 [DBID]
WRC-0470 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 765.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 416.8±35.7 °C
Index of Refraction: 1.812
Molar Refractivity: 95.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.06
Polar Surface Area: 164 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 82.6±7.0 dyne/cm
Molar Volume: 221.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-020  (Modified Grain method)
    Subcooled liquid VP: 6.42E-017 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):  612
       log Kow used: 0.88 (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
       Hydrazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.455E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -19.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4563
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0426
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0612
 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):  8.56E-015 Pa (6.42E-017 mm Hg)
  Log Koa (Koawin est  ): 20.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+008 
       Octanol/air (Koa) model:  5.06E+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 = 251.4254 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  40.84
      Log Koc:  1.611 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+018  hours   (5.357E+016 days)
    Half-Life from Model Lake : 1.403E+019  hours   (5.844E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000344        1.02         1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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