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Search term: 37552-81-1 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-6-(trifluoromethyl)pyrimidine | C5H2ClF3N2

4-Chloro-6-(trifluoromethyl)pyrimidine

  • Molecular FormulaC5H2ClF3N2
  • Average mass182.531 Da
  • Monoisotopic mass181.985855 Da
  • ChemSpider ID9717660

More details:

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

37552-81-1 [RN]
4-Chlor-6-(trifluormethyl)pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-6-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
4-Chloro-6-(trifluorométhyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-chloro-6-(trifluoromethyl)- [ACD/Index Name]
(2-(3,5-Dimethylphenyl)thiazol-4-yl)methanol
??4-chloro-6-trifluoromethylpyrimidine
[37552-81-1] [RN]
128312-69-6 [RN]
2-Bromo-4-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
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: 1.5±0.1 g/cm3
Boiling Point: 166.9±35.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 54.7±25.9 °C
Index of Refraction: 1.445
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.67
ACD/KOC (pH 5.5): 149.67
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.67
ACD/KOC (pH 7.4): 149.67
Polar Surface Area: 26 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 121.3±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2551
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1339.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -1.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0422
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0762  (months      )
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  223 Pa (1.67 mm Hg)
  Log Koa (Koawin est  ): 2.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-008 
       Octanol/air (Koa) model:  1.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-007 
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  1.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0245 E-12 cm3/molecule-sec
      Half-Life =   436.851 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.3
      Log Koc:  2.317 

 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 = 0.492 (BCF = 3.103)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.00119 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.043  hours
    Half-Life from Model Lake :      135.6  hours   (5.649 days)

 Removal In Wastewater Treatment:
    Total removal:              34.23  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.38  percent
    Total to Air:               32.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.1            1.05e+004    1000       
   Water     44.4            1.44e+003    1000       
   Soil      18.4            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 226 hr

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