ChemSpider 2D Image | Noraristeromycin | C10H13N5O3

Noraristeromycin

  • Molecular FormulaC10H13N5O3
  • Average mass251.242 Da
  • Monoisotopic mass251.101837 Da
  • ChemSpider ID112548

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,3S,4R)-4-(6-Amino-9H-purin-9-yl)-1,2,3-cyclopentanetriol [ACD/IUPAC Name]
(1S,2R,3S,4R)-4-(6-Amino-9H-purin-9-yl)-1,2,3-cyclopentanetriol [French] [ACD/IUPAC Name]
(1S,2R,3S,4R)-4-(6-Amino-9H-purin-9-yl)-1,2,3-cyclopentantriol [German] [ACD/IUPAC Name]
(1S,2R,3S,4R)-4-(6-amino-9H-purin-9-yl)cyclopentane-1,2,3-triol
(1S,2R,3S,4R)-4-(6-AMINOPURIN-9-YL)CYCLOPENTANE-1,2,3-TRIOL
1,2,3-Cyclopentanetriol, 4-(6-amino-9H-purin-9-yl)-, (1S,2R,3S,4R)- [ACD/Index Name]
Noraristeromycin
(-)-(1S,2R,3S,4R)-4-(6-Amino-purin-9-yl)-cyclopentane-1,2,3-triol
(-)-5'-Noraristeromycin
(±)-(1-α-,2-β-,3-β-,4-α).-4-(6-Amino-9H-purin-9-yl)-1,2,3-cyclopentanetriol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS009507 [DBID]
AIDS-009507 [DBID]
AIDS114078 [DBID]
AIDS-114078 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 563.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 294.7±32.9 °C
Index of Refraction: 1.946
Molar Refractivity: 58.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.45
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.15
Polar Surface Area: 130 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 109.6±7.0 dyne/cm
Molar Volume: 121.7±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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-014  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  5.986e+004
       log Kow used: -2.01 (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 :   1.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -17.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8704
   Biowin2 (Non-Linear Model)     :   0.7084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3763
   Biowin6 (MITI Non-Linear Model):   0.0482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8035
 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):  6.15E-010 Pa (4.61E-012 mm Hg)
  Log Koa (Koawin est  ): 15.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E+003 
       Octanol/air (Koa) model:  586 
   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 = 222.9261 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    :  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: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.28E+015  hours   (3.867E+014 days)
    Half-Life from Model Lake : 1.012E+017  hours   (4.218E+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       6.62e-007       1.15         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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