ChemSpider 2D Image | 2,6-Dichloro-5-nitro-4-pyrimidinamine | C4H2Cl2N4O2

2,6-Dichloro-5-nitro-4-pyrimidinamine

  • Molecular FormulaC4H2Cl2N4O2
  • Average mass208.990 Da
  • Monoisotopic mass207.955475 Da
  • ChemSpider ID311476

More details:

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

2,6-Dichlor-5-nitro-4-pyrimidinamin [German] [ACD/IUPAC Name]
2,6-Dichloro-5-nitro-4-pyrimidinamine [ACD/IUPAC Name]
2,6-Dichloro-5-nitro-4-pyrimidinamine [French] [ACD/IUPAC Name]
2,6-Dichloro-5-nitropyrimidin-4-amine
31221-68-8 [RN]
4-Pyrimidinamine, 2,6-dichloro-5-nitro- [ACD/Index Name]
2,6-dichloro-5-nitro-1,4-dihydropyrimidin-4-imine
2,6-Dichloro-5-nitro-pyrimidin-4-ylamine
4-Amino-2,6-dichloro-5-nitropyrimidine
AC1L6X18
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC515794 [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: 422.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.4±27.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 43.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.05
    ACD/KOC (pH 5.5): 286.89
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.05
    ACD/KOC (pH 7.4): 286.89
    Polar Surface Area: 98 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 87.8±3.0 dyne/cm
    Molar Volume: 113.9±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000342 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):  3335
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3767.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2556
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0196  (months      )
   Biowin4 (Primary Survey Model) :   2.9988  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2425
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4603
 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):  0.0456 Pa (0.000342 mm Hg)
  Log Koa (Koawin est  ): 8.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-005 
       Octanol/air (Koa) model:  3.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00237 
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.00277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7853 E-12 cm3/molecule-sec
      Half-Life =    13.620 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.3
      Log Koc:  1.185 

 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 = 0.266 (BCF = 1.846)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.748E+005  hours   (1.145E+004 days)
    Half-Life from Model Lake : 2.998E+006  hours   (1.249E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0308          327          1000       
   Water     39.6            1.44e+003    1000       
   Soil      60.3            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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