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Search term: 175277-50-6 (Found by approved synonym)
ChemSpider 2D Image | 3-Chloro-5-(trifluoromethyl)picolinaldehyde | C7H3ClF3NO

3-Chloro-5-(trifluoromethyl)picolinaldehyde

  • Molecular FormulaC7H3ClF3NO
  • Average mass209.553 Da
  • Monoisotopic mass208.985519 Da
  • ChemSpider ID10754877

More details:

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

175277-50-6 [RN]
2-Pyridinecarboxaldehyde, 3-chloro-5-(trifluoromethyl)- [ACD/Index Name]
3-Chlor-5-(trifluormethyl)-2-pyridincarbaldehyd [German] [ACD/IUPAC Name]
3-Chloro-5-(trifluoromethyl)-2-pyridinecarbaldehyde [ACD/IUPAC Name]
3-Chloro-5-(trifluorométhyl)-2-pyridinecarbaldéhyde [French] [ACD/IUPAC Name]
3-Chloro-5-(trifluoromethyl)picolinaldehyde
3-Chloro-5-(trifluoromethyl)pyridine-2-carbaldehyde
3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXALDEHYDE
[175277-50-6] [RN]
1,2-Bis(chlorodimethylsilyl)ethane
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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: 1.5±0.1 g/cm3
    Boiling Point: 204.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.1±3.0 kJ/mol
    Flash Point: 77.6±27.3 °C
    Index of Refraction: 1.498
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.92
    ACD/KOC (pH 5.5): 579.92
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.92
    ACD/KOC (pH 7.4): 579.92
    Polar Surface Area: 30 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 139.8±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0545  (Modified Grain method)
    Subcooled liquid VP: 0.0819 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):  593.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7002.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0750
   Biowin2 (Non-Linear Model)     :   0.1081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8247  (months      )
   Biowin4 (Primary Survey Model) :   3.2836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5414
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0066
 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):  10.9 Pa (0.0819 mm Hg)
  Log Koa (Koawin est  ): 7.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-007 
       Octanol/air (Koa) model:  7.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.92E-006 
       Mackay model           :  2.2E-005 
       Octanol/air (Koa) model:  0.000573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8910 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.5
      Log Koc:  2.586 

 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 = 0.939 (BCF = 8.699)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7502  hours   (312.6 days)
    Half-Life from Model Lake : 8.196E+004  hours   (3415 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           15.2         1000       
   Water     24.7            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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