ChemSpider 2D Image | 2-Amino-9-{(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl}-3,9-dihydro-6H-purin-6-one | C10H11N5O2

2-Amino-9-{(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl}-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC10H11N5O2
  • Average mass233.227 Da
  • Monoisotopic mass233.091278 Da
  • ChemSpider ID2273557
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Amino-9-{(Z)-[(2S)-2-(hydroxymethyl)cyclopropyliden]methyl}-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-{(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl}-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-{(Z)-[(2S)-2-(hydroxyméthyl)cyclopropylidène]méthyl}-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl]- [ACD/Index Name]
2-Amino-9-((S)-2-hydroxymethyl-cyclopropylidenemethyl)-1,9-dihydro-purin-6-one
2-Amino-9-[2-((S)-hydroxymethyl)-cyclopropylidenemethyl]-9H-purin-6-ol

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

AIDS096916 [DBID]
AIDS-096916 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 585.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.6±32.9 °C
Index of Refraction: 1.897
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.30
Polar Surface Area: 106 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 94.7±7.0 dyne/cm
Molar Volume: 124.4±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-013  (Modified Grain method)
    Subcooled liquid VP: 6.78E-011 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):  1e+006
       log Kow used: -2.14 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.749E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -16.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.6931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2796
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8802
 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):  9.04E-009 Pa (6.78E-011 mm Hg)
  Log Koa (Koawin est  ): 14.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  332 
       Octanol/air (Koa) model:  25.9 
   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 = 168.7503 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  312.2
      Log Koc:  2.494 

 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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.322E+014  hours   (2.218E+013 days)
    Half-Life from Model Lake : 5.806E+015  hours   (2.419E+014 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       7.49e-007       1.07         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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