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Search term: 8018607 (Found by CSID)
ChemSpider 2D Image | MFCD00079650 | C16H23N5O6

MFCD00079650

  • Molecular FormulaC16H23N5O6
  • Average mass381.384 Da
  • Monoisotopic mass381.164825 Da
  • ChemSpider ID8018607

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

51255-96-0 [RN]
9-(β-D-Glucopyranosyl)-N-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(β-D-Glucopyranosyl)-N-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-9H-purin-6-amine [ACD/IUPAC Name]
9-(β-D-Glucopyranosyl)-N-[(2E)-4-hydroxy-3-méthyl-2-butén-1-yl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-(β-D-Glucopyranosyl)-trans-zeatin
9-(β-D-glucosyl)-trans-zeatin
9H-Purin-6-amine, 9-β-D-glucopyranosyl-N-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]- [ACD/Index Name]
MFCD00079650
trans-Zeatin glucoside
trans-Zeatin-9-glucoside
More...

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

Z0537_SIGMA [DBID]
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-glycosylzeatin that is <stereo>trans</stereo>-zeatin having a <stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl residue attached at position N-9. ChEBI CHEBI:133210
      An N-glycosylzeatin that is trans-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. ChEBI CHEBI:133210

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

Density: 1.7±0.1 g/cm3
Boiling Point: 753.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 409.7±35.7 °C
Index of Refraction: 1.730
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.66
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.79
Polar Surface Area: 166 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 226.2±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-020  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  1251
       log Kow used: -0.94 (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:
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.909E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -22.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7785
   Biowin2 (Non-Linear Model)     :   0.1039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8266  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4605
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8961
 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):  5.69E-015 Pa (4.27E-017 mm Hg)
  Log Koa (Koawin est  ): 21.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+008 
       Octanol/air (Koa) model:  4.92E+008 
   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 = 366.9893 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.985 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    :  14.59
      Log Koc:  1.164 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.167E+020  hours   (3.403E+019 days)
    Half-Life from Model Lake :  8.91E+021  hours   (3.712E+020 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       1.47e-006       0.334        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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