ChemSpider 2D Image | (1R,3S)-3-(6-Amino-9H-purin-9-yl)cyclopentanol | C10H13N5O

(1R,3S)-3-(6-Amino-9H-purin-9-yl)cyclopentanol

  • Molecular FormulaC10H13N5O
  • Average mass219.243 Da
  • Monoisotopic mass219.112015 Da
  • ChemSpider ID116920

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-3-(6-Amino-9H-purin-9-yl)cyclopentanol [ACD/IUPAC Name]
(1R,3S)-3-(6-Amino-9H-purin-9-yl)cyclopentanol [German] [ACD/IUPAC Name]
(1R,3S)-3-(6-Amino-9H-purin-9-yl)cyclopentanol [French] [ACD/IUPAC Name]
Cyclopentanol, 3-(6-amino-9H-purin-9-yl)-, (1R,3S)- [ACD/Index Name]
142130-73-2 [RN]
3-(6-amino-9H-purin-9-yl)-cyclopentanol
9-(cis-Cyclopentan-3-ol)adenine
Cyclopentanol, 3-(6-amino-9H-purin-9-yl)-, (1R-cis)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL316207/
Mdl 201449A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Mdl 201112 [DBID]
Mdl-201112 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 506.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 260.0±32.9 °C
Index of Refraction: 1.852
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.20
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.76
Polar Surface Area: 90 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 82.0±7.0 dyne/cm
Molar Volume: 127.1±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 7.93E-009 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):  1507
       log Kow used: 0.06 (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 :   7.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -14.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.2903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1638
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2190
 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):  1.06E-006 Pa (7.93E-009 mm Hg)
  Log Koa (Koawin est  ): 14.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  91.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3059 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.82
      Log Koc:  1.297 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+013  hours   (4.816E+011 days)
    Half-Life from Model Lake : 1.261E+014  hours   (5.254E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.48e-007       1.21         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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