Found 1 result

Search term: 1701-24-2 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-2-(trifluoromethyl)quinoline | C10H5ClF3N

4-Chloro-2-(trifluoromethyl)quinoline

  • Molecular FormulaC10H5ClF3N
  • Average mass231.602 Da
  • Monoisotopic mass231.006256 Da
  • ChemSpider ID2018367

More details:

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

1701-24-2 [RN]
4-Chlor-2-(trifluormethyl)chinolin [German] [ACD/IUPAC Name]
4-Chloro-2-(trifluorométhyl)quinoléine [French] [ACD/IUPAC Name]
4-Chloro-2-(trifluoromethyl)quinoline [ACD/IUPAC Name]
Quinoline, 4-chloro-2-(trifluoromethyl)- [ACD/Index Name]
[1701-24-2] [RN]
1701-22-0 [RN]
29334-16-5 [RN]
2-Trifluoromethyl-4-chloroquinoline
3-(Nitromethylene)oxetane [ACD/IUPAC Name]
More...

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

MFCD00153105 [DBID]
681946_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00157246 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 236.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 96.8±25.9 °C
Index of Refraction: 1.555
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 451.94
ACD/KOC (pH 5.5): 2767.64
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 451.94
ACD/KOC (pH 7.4): 2767.64
Polar Surface Area: 13 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 162.2±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00307  (Modified Grain method)
    Subcooled liquid VP: 0.00816 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):  18.71
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.000E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -3.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0656
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9678  (months      )
   Biowin4 (Primary Survey Model) :   3.0738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1225
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  1.09 Pa (0.00816 mm Hg)
  Log Koa (Koawin est  ): 7.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-006 
       Octanol/air (Koa) model:  7.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-005 
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9169 E-12 cm3/molecule-sec
      Half-Life =    11.666 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 2.188 (BCF = 154)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      202.7  hours   (8.445 days)
    Half-Life from Model Lake :       2339  hours   (97.45 days)

 Removal In Wastewater Treatment:
    Total removal:              20.26  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.82  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            280          1000       
   Water     13.5            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  2.18            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement