ChemSpider 2D Image | 1-(beta-D-Arabinofuranosyl)-4-({[1-(5-nitro-2-thienyl)ethoxy]carbonyl}amino)-2(1H)-pyrimidinone | C16H18N4O9S

1-(β-D-Arabinofuranosyl)-4-({[1-(5-nitro-2-thienyl)ethoxy]carbonyl}amino)-2(1H)-pyrimidinone

  • Molecular FormulaC16H18N4O9S
  • Average mass442.401 Da
  • Monoisotopic mass442.079437 Da
  • ChemSpider ID9707085

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1-(β-D-Arabinofuranosyl)-4-({[1-(5-nitro-2-thienyl)ethoxy]carbonyl}amino)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(β-D-Arabinofuranosyl)-4-({[1-(5-nitro-2-thienyl)ethoxy]carbonyl}amino)-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(β-D-Arabinofuranosyl)-4-({[1-(5-nitro-2-thiényl)éthoxy]carbonyl}amino)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-β-D-arabinofuranosyl-4-[[[1-(5-nitro-2-thienyl)ethoxy]carbonyl]amino]- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.76
ACD/LogD (pH 7.4): -2.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 215 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 83.8±7.0 dyne/cm
Molar Volume: 243.1±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-019  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  40.35
       log Kow used: -0.10 (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:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.757E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -22.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4403
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2315
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5625
 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):  5.01E-014 Pa (3.76E-016 mm Hg)
  Log Koa (Koawin est  ): 22.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+007 
       Octanol/air (Koa) model:  1.16E+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 = 117.0876 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  69.92
      Log Koc:  1.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.710E-005  L/mol-sec
  Kb Half-Life at pH 8:     591.959  years  
  Kb Half-Life at pH 7:    5919.594  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.982E+021  hours   (1.242E+020 days)
    Half-Life from Model Lake : 3.253E+022  hours   (1.355E+021 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       2.69e-008       2.16         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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