ChemSpider 2D Image | 5-(1-Azido-2-chloroethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]-2,4(1H,3H)-pyrimidinedione | C11H16ClN5O4

5-(1-Azido-2-chloroethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC11H16ClN5O4
  • Average mass317.729 Da
  • Monoisotopic mass317.089081 Da
  • ChemSpider ID429316

More details:






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

2,4(1H,3H)-Pyrimidinedione, 5-(1-azido-2-chloroethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]- [ACD/Index Name]
5-(1-Azido-2-chlorethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(1-Azido-2-chloroethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-(1-Azido-2-chloroéthyl)-1-[4-hydroxy-3-(hydroxyméthyl)butyl]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(1-azido-2-chloroethyl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4(1H,3H)-dione
5-(1-Azido-2-chloro-ethyl)-1-(4-hydroxy-3-hydroxymethyl-butyl)-1H-pyrimidine-2,4-dione

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

AIDS113979 [DBID]
AIDS-113979 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.62
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.13
Polar Surface Area: 102 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-023  (Modified Grain method)
    Subcooled liquid VP: 1.13E-019 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: -6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2875.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.47  (KowWin est)
  Log Kaw used:  -22.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8019
   Biowin2 (Non-Linear Model)     :   0.2433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2299
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3740
 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):  1.51E-017 Pa (1.13E-019 mm Hg)
  Log Koa (Koawin est  ): 16.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+011 
       Octanol/air (Koa) model:  3.35E+003 
   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 =  39.4390 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.254 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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: -6.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+021  hours   (7.163E+019 days)
    Half-Life from Model Lake : 1.875E+022  hours   (7.815E+020 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       0.000194        5.13         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr




                    

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