ChemSpider 2D Image | 3-Deazaaristeromycin | C12H16N4O3

3-Deazaaristeromycin

  • Molecular FormulaC12H16N4O3
  • Average mass264.280 Da
  • Monoisotopic mass264.122253 Da
  • ChemSpider ID65412

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,3R,5R)-3-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
(1R,2S,3R,5R)-3-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-1,2-cyclopentanediol [ACD/IUPAC Name]
(1R,2S,3R,5R)-3-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxyméthyl)-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-, (1R,2S,3R,5R)- [ACD/Index Name]
3-Deazaaristeromycin
58316-88-4 [RN]
(±)-3-Deazaaristeromycin
(1r,2s,3r,5r)-3-(4-amino-1h-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
1,2-Cyclopentanediol, 3-(4-amino-1H-imidazo(4,5-c)pyridin-1-yl)-5-(hydroxymethyl)-, (1R-(1-α,2-α,3-β,5-β))-
1,2-Cyclopentanediol, 3-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-, rel-(1R,2S,3R,5R)-
More...

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

AIDS009768 [DBID]
AIDS-009768 [DBID]
BRN 5093015 [DBID]
ND-0224 [DBID]
SRI-6251 [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: 588.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.7±32.9 °C
Index of Refraction: 1.817
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.95
Polar Surface Area: 117 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 83.7±7.0 dyne/cm
Molar Volume: 149.1±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 2.16E-012 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):  3.463e+005
       log Kow used: -1.46 (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 :   3.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -16.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.6687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3952
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7340
 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):  2.88E-010 Pa (2.16E-012 mm Hg)
  Log Koa (Koawin est  ): 15.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  647 
   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 = 222.6830 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  29.82
      Log Koc:  1.475 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+015  hours   (1.232E+014 days)
    Half-Life from Model Lake : 3.225E+016  hours   (1.344E+015 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       4.65e-006       1.15         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement