ChemSpider 2D Image | 2,4,6-Trichloro-5-nitropyrimidine | C4Cl3N3O2

2,4,6-Trichloro-5-nitropyrimidine

  • Molecular FormulaC4Cl3N3O2
  • Average mass228.421 Da
  • Monoisotopic mass226.905609 Da
  • ChemSpider ID3503802

More details:

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

2,4,6-Trichlor-5-nitropyrimidin [German] [ACD/IUPAC Name]
2,4,6-Trichloro-5-nitropyrimidine [ACD/IUPAC Name]
2,4,6-Trichloro-5-nitropyrimidine [French] [ACD/IUPAC Name]
4359-87-9 [RN]
5-Nitro-2,4,6-trichloropyrimidine
MFCD00091516 [MDL number]
Pyrimidine, 2,4,6-trichloro-5-nitro- [ACD/Index Name]
[4359-87-9] [RN]
2,4,6-Trichloro-5-nitro-pyrimidine
2,4,6-Trichloro-5-nitropyrimidine, tech.
More...

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

CCRIS 4693 [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: 313.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 143.4±26.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.48
    ACD/KOC (pH 5.5): 199.62
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.48
    ACD/KOC (pH 7.4): 199.62
    Polar Surface Area: 72 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 71.0±3.0 dyne/cm
    Molar Volume: 123.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000211  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  454.3
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -3.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2135
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9050  (months      )
   Biowin4 (Primary Survey Model) :   2.9138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1365
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5848
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 4.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  1.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  1.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0100 E-12 cm3/molecule-sec
      Half-Life =  1068.890 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.57
      Log Koc:  1.962 

 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 = 0.602 (BCF = 4.003)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      48.86  hours   (2.036 days)
    Half-Life from Model Lake :      659.8  hours   (27.49 days)

 Removal In Wastewater Treatment:
    Total removal:               3.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                1.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.29            2.57e+004    1000       
   Water     37.1            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 821 hr

    Click to predict properties on the Chemicalize site


    Advertisement