ChemSpider 2D Image | 6-(CHLOROMETHYL)URACIL | C5H5ClN2O2

6-(CHLOROMETHYL)URACIL

  • Molecular FormulaC5H5ClN2O2
  • Average mass160.558 Da
  • Monoisotopic mass160.003952 Da
  • ChemSpider ID66019

More details:






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

18592-13-7 [RN]
2,4(1H,3H)-Pyrimidinedione, 6-(chloromethyl)- [ACD/Index Name]
242-431-9 [EINECS]
6-(Chlormethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-(Chloromethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-(Chlorométhyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-(chloromethyl)pyrimidine-2,4(1H,3H)-dione
6-(CHLOROMETHYL)URACIL
MFCD00010095 [MDL number]
[18592-13-7]
More...

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

183946_ALDRICH [DBID]
AIDS081824 [DBID]
AIDS-081824 [DBID]
CCRIS 4693 [DBID]
ZINC02008825 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.511
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.70
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.60
Polar Surface Area: 58 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 115.3±3.0 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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 5.05E-006 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):  3793
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3982.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -8.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5597
   Biowin2 (Non-Linear Model)     :   0.2453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7739
 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):  0.000673 Pa (5.05E-006 mm Hg)
  Log Koa (Koawin est  ): 8.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.00846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2242 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.95
      Log Koc:  1.203 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+007  hours   (6.453E+005 days)
    Half-Life from Model Lake :  1.69E+008  hours   (7.04E+006 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       0.000804        15.4         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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