ChemSpider 2D Image | 2-Amino-8-bromo-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one | C10H12BrN5O5

2-Amino-8-bromo-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one

  • Molecular FormulaC10H12BrN5O5
  • Average mass362.137 Da
  • Monoisotopic mass361.002167 Da
  • ChemSpider ID223252

More details:






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

2-Amino-8-brom-9-pentofuranosyl-1,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-bromo-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-bromo-9-pentofuranosyl-1,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-8-bromo-1,9-dihydro-9-pentofuranosyl- [ACD/Index Name]
1093852-18-6 [RN]
2-amino-8-bromo-9-(3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one
2-Amino-8-bromo-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
2-amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
2-amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
2-amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-one (non-preferred name)
More...

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

BAS 00119951 [DBID]
CBDivE_001621 [DBID]
MFCD00037985 [DBID]
NSC174257 [DBID]
NSC79211 [DBID]

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

Density: 2.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.986
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.21
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.89
Polar Surface Area: 155 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 125.6±7.0 dyne/cm
Molar Volume: 138.0±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-018  (Modified Grain method)
    Subcooled liquid VP: 1.91E-015 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):  1.023e+005
       log Kow used: -1.52 (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 :   2.44E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -25.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3594
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2249
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8831
 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):  2.55E-013 Pa (1.91E-015 mm Hg)
  Log Koa (Koawin est  ): 23.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+007 
       Octanol/air (Koa) model:  7.43E+010 
   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 =  59.3639 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.573E+023  hours   (1.905E+022 days)
    Half-Life from Model Lake : 4.988E+024  hours   (2.078E+023 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       2.97e-011       4.32         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement