ChemSpider 2D Image | 2-Chloro-4,6-dimethoxy-5-nitropyrimidine | C6H6ClN3O4

2-Chloro-4,6-dimethoxy-5-nitropyrimidine

  • Molecular FormulaC6H6ClN3O4
  • Average mass219.583 Da
  • Monoisotopic mass219.004684 Da
  • ChemSpider ID9173729

More details:

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

2-Chlor-4,6-dimethoxy-5-nitropyrimidin [German] [ACD/IUPAC Name]
2-Chloro-4,6-dimethoxy-5-nitropyrimidine [ACD/IUPAC Name]
2-Chloro-4,6-diméthoxy-5-nitropyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-chloro-4,6-dimethoxy-5-nitro- [ACD/Index Name]
2-CHLORO-4,6-DIMETHOXY-5-NITRO-PYRIMIDINE
3-chloro-6-iodo-pyridazine
3-Chloro-6-iodopyridazine [ACD/IUPAC Name]
478010-54-7 [RN]
MFCD09264001

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 440.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 220.1±27.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 47.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.35
    ACD/KOC (pH 5.5): 185.36
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.35
    ACD/KOC (pH 7.4): 185.36
    Polar Surface Area: 90 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 147.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000798 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):  776.7
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7701.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -6.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4194
   Biowin2 (Non-Linear Model)     :   0.4658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2687
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4166
 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):  0.106 Pa (0.000798 mm Hg)
  Log Koa (Koawin est  ): 8.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  7.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.00568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1187 E-12 cm3/molecule-sec
      Half-Life =     2.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.69
      Log Koc:  1.248 

 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 = 0.435 (BCF = 2.723)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.498E+005  hours   (1.458E+004 days)
    Half-Life from Model Lake : 3.817E+006  hours   (1.59E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0228          62.3         1000       
   Water     35.4            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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