ChemSpider 2D Image | MDL-73811 | C15H23N7O3

MDL-73811

  • Molecular FormulaC15H23N7O3
  • Average mass349.388 Da
  • Monoisotopic mass349.186249 Da
  • ChemSpider ID4940695

  • 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

123642-27-3 [RN]
5'-[[(Z)-4-amino-2-butenyl]methylamino]-5'-deoxyadenosine
5'-{[(2Z)-4-Amino-2-buten-1-yl](methyl)amino}-5'-deoxyadenosine [ACD/IUPAC Name]
5'-{[(2Z)-4-Amino-2-buten-1-yl](methyl)amino}-5'-desoxyadenosin [German] [ACD/IUPAC Name]
5'-{[(2Z)-4-Amino-2-butén-1-yl](méthyl)amino}-5'-désoxyadénosine [French] [ACD/IUPAC Name]
5'-{[(2Z)-4-aminobut-2-en-1-yl](methyl)amino}-5'-deoxyadenosine
7GI49JB39O
Adenosine, 5'-[[(2Z)-4-amino-2-buten-1-yl]methylamino]-5'-deoxy- [ACD/Index Name]
MDL-73811
(2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-((((Z)-4-aminobut-2-en-1-yl)(methyl)amino)methyl)tetrahydrofuran-3,4-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MDL 73811 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 656.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 351.0±34.3 °C
Index of Refraction: 1.739
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 71.5±7.0 dyne/cm
Molar Volume: 218.0±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) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-016  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  1.548e+005
       log Kow used: -1.99 (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:
       Aliphatic Amines
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.623E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -25.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2661
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0144
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5127
 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):  5.75E-012 Pa (4.31E-014 mm Hg)
  Log Koa (Koawin est  ): 23.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+005 
       Octanol/air (Koa) model:  1.93E+011 
   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 = 406.9242 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 414.5242 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.925 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.578 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    :  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: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.431E+024  hours   (1.429E+023 days)
    Half-Life from Model Lake : 3.743E+025  hours   (1.559E+024 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       1.63e-013       0.486        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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