Found 1 result

Search term: VXJXGFJVRLZUAS-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 7-Allyl-2-amino-9-[(2-hydroxyethoxy)methyl]-8-thioxo-3,7,8,9-tetrahydro-6H-purin-6-one | C11H15N5O3S

7-Allyl-2-amino-9-[(2-hydroxyethoxy)methyl]-8-thioxo-3,7,8,9-tetrahydro-6H-purin-6-one

  • Molecular FormulaC11H15N5O3S
  • Average mass297.333 Da
  • Monoisotopic mass297.089569 Da
  • ChemSpider ID8600132

More details:

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

2-amino-6-hydroxy-9-[(2-hydroxyethoxy)methyl]-7-(prop-2-en-1-yl)-7,9-dihydro-8H-purine-8-thione
6H-Purin-6-one, 2-amino-3,7,8,9-tetrahydro-9-[(2-hydroxyethoxy)methyl]-7-(2-propen-1-yl)-8-thioxo- [ACD/Index Name]
7-Allyl-2-amino-9-[(2-hydroxyethoxy)methyl]-8-thioxo-3,7,8,9-tetrahydro-6H-purin-6-on [German] [ACD/IUPAC Name]
7-Allyl-2-amino-9-[(2-hydroxyethoxy)methyl]-8-thioxo-3,7,8,9-tetrahydro-6H-purin-6-one [ACD/IUPAC Name]
7-Allyl-2-amino-9-[(2-hydroxyéthoxy)méthyl]-8-thioxo-3,7,8,9-tétrahydro-6H-purin-6-one [French] [ACD/IUPAC Name]
7-Allyl-2-amino-9-(2-hydroxy-ethoxymethyl)-8-thioxo-1,7,8,9-tetrahydro-purin-6-one

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

Density: 1.6±0.1 g/cm3
Boiling Point: 461.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 232.9±31.5 °C
Index of Refraction: 1.714
Molar Refractivity: 74.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.66
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.41
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.41
Polar Surface Area: 136 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 189.4±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) =  -3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-016  (Modified Grain method)
    Subcooled liquid VP: 1.48E-013 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):  3.233e+005
       log Kow used: -3.18 (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 :   4.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.949E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.18  (KowWin est)
  Log Kaw used:  -16.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.3029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0271
 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):  1.97E-011 Pa (1.48E-013 mm Hg)
  Log Koa (Koawin est  ): 13.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+005 
       Octanol/air (Koa) model:  9.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.4567 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 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    :  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: -3.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.439E+015  hours   (1.016E+014 days)
    Half-Life from Model Lake :  2.66E+016  hours   (1.108E+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       6.16e-005       1.1          1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

Click to predict properties on the Chemicalize site


Advertisement