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Search term: 715-46-8 (Found by approved synonym)
ChemSpider 2D Image | 4,6-Dichloro-5-nitro-2-(trifluoromethyl)pyrimidine | C5Cl2F3N3O2

4,6-Dichloro-5-nitro-2-(trifluoromethyl)pyrimidine

  • Molecular FormulaC5Cl2F3N3O2
  • Average mass261.974 Da
  • Monoisotopic mass260.931976 Da
  • ChemSpider ID15441005

More details:

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

4,6-Dichlor-5-nitro-2-(trifluormethyl)pyrimidin [German] [ACD/IUPAC Name]
4,6-Dichloro-5-nitro-2-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
4,6-Dichloro-5-nitro-2-(trifluorométhyl)pyrimidine [French] [ACD/IUPAC Name]
715-46-8 [RN]
Pyrimidine, 4,6-dichloro-5-nitro-2-(trifluoromethyl)- [ACD/Index Name]
[715-46-8] [RN]
4,6-Dichloro-5-nitro-2-(trifluoromethyl)-pyrimidine
4,6-Dichloro-5-nitro-2-trifluoromethylpyrimidine
4,6-Dichloro-5-nitro-2-trifluoromethyl-pyrimidine
AGN-PC-03AQTC
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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: 249.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 104.8±27.3 °C
    Index of Refraction: 1.515
    Molar Refractivity: 43.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.57
    ACD/KOC (pH 5.5): 200.75
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.57
    ACD/KOC (pH 7.4): 200.75
    Polar Surface Area: 72 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 145.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000805  (Modified Grain method)
    Subcooled liquid VP: 0.0043 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):  158.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.749E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5675
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1825
 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):  0.573 Pa (0.0043 mm Hg)
  Log Koa (Koawin est  ): 4.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-006 
       Octanol/air (Koa) model:  2.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000418 
       Octanol/air (Koa) model:  2.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0022 E-12 cm3/molecule-sec
      Half-Life =  4968.817 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.5
      Log Koc:  2.606 

 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 = 0.848 (BCF = 7.041)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.979  hours
    Half-Life from Model Lake :      200.9  hours   (8.373 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                9.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.9            1.19e+005    1000       
   Water     30              4.32e+003    1000       
   Soil      57              8.64e+003    1000       
   Sediment  0.123           3.89e+004    0          
     Persistence Time: 595 hr

    Click to predict properties on the Chemicalize site


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