ChemSpider 2D Image | 4-Amino-6-bromo-7-(beta-L-xylofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide | C12H14BrN5O5

4-Amino-6-bromo-7-(β-L-xylofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

  • Molecular FormulaC12H14BrN5O5
  • Average mass388.174 Da
  • Monoisotopic mass387.017822 Da
  • ChemSpider ID8153132

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-Amino-6-brom-7-(β-L-xylofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-6-bromo-7-(β-L-xylofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide [ACD/IUPAC Name]
4-Amino-6-bromo-7-(β-L-xylofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine-5-carboxamide, 4-amino-6-bromo-7-β-L-xylofuranosyl- [ACD/Index Name]
685901-63-7 [RN]
Xylocydine

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

Density: 2.4±0.1 g/cm3
Boiling Point: 788.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 430.9±32.9 °C
Index of Refraction: 1.917
Molar Refractivity: 76.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -1.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.77
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.86
Polar Surface Area: 170 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 111.0±7.0 dyne/cm
Molar Volume: 162.2±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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-018  (Modified Grain method)
    Subcooled liquid VP: 6.34E-016 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):  1092
       log Kow used: -0.92 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -26.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2853
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2198
 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):  8.45E-014 Pa (6.34E-016 mm Hg)
  Log Koa (Koawin est  ): 25.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+007 
       Octanol/air (Koa) model:  1.64E+013 
   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 = 240.3639 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.622E+025  hours   (1.092E+024 days)
    Half-Life from Model Lake :  2.86E+026  hours   (1.192E+025 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       1.67e-012       1.07         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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