ChemSpider 2D Image | 5-chlorocytosine | C4H4ClN3O

5-chlorocytosine

  • Molecular FormulaC4H4ClN3O
  • Average mass145.547 Da
  • Monoisotopic mass145.004288 Da
  • ChemSpider ID2340915

More details:

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

2(1H)-Pyrimidinone, 4-amino-5-chloro- [ACD/Index Name]
2347-43-5 [RN]
4-Amino-5-chlor-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-5-chloro-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-5-chloro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-Amino-5-chloropyrimidin-2(1H)-one
5-chlorocytosine
2(1H)-Pyrimidinone, 4-amino-5-chloro- (9CI)
2(1H)-Pyrimidinone,6-amino-5-chloro-
4-amino-5-chloro-1,2-dihydropyrimidin-2-one
More...

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

ZBC12IW74E [DBID]
UNII:ZBC12IW74E [DBID]
UNII-ZBC12IW74E [DBID]

    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: 1.718
    Molar Refractivity: 31.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.52
    ACD/LogD (pH 5.5): -0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.06
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.06
    Polar Surface Area: 67 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 71.2±7.0 dyne/cm
    Molar Volume: 81.0±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000275  (Modified Grain method)
    Subcooled liquid VP: 0.00154 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):  2.699e+004
       log Kow used: -0.99 (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
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -6.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7207
   Biowin2 (Non-Linear Model)     :   0.5496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3260
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0382
 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):  0.205 Pa (0.00154 mm Hg)
  Log Koa (Koawin est  ): 5.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  2.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000527 
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  2.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2560 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405
      Log Koc:  2.607 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.085E+004  hours   (1285 days)
    Half-Life from Model Lake : 3.366E+005  hours   (1.403E+004 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       0.215           7.6          1000       
   Water     49.2            900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  0.0945          8.1e+003     0          
     Persistence Time: 780 hr

    Click to predict properties on the Chemicalize site


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