ChemSpider 2D Image | Sorafenib Related Compound 4 | C7H5ClF3N

Sorafenib Related Compound 4

  • Molecular FormulaC7H5ClF3N
  • Average mass195.570 Da
  • Monoisotopic mass195.006256 Da
  • ChemSpider ID60896

More details:






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

206-277-6 [EINECS]
320-51-4 [RN]
4-Chlor-3-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
4-Chloro-3-(trifluoromethyl)aniline [ACD/IUPAC Name]
4-Chloro-3-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
4-Chloro-α,α,α-trifluoro-M-toluidine
5-Amino-2-chlorobenzotrifluoride
Benzenamine, 4-chloro-3- (trifluoromethyl)-
Benzenamine, 4-chloro-3-(trifluoromethyl)- [ACD/Index Name]
m-Toluidine, 4-chloro-α,α,α-trifluoro-
More...

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

000N5814MR [DBID]
MFCD00007846 [DBID]
A45653_ALDRICH [DBID]
CCRIS 2815 [DBID]
CCRIS 4693 [DBID]
NSC 61405 [DBID]
NSC61405 [DBID]
UNII:000N5814MR [DBID]
UNII-000N5814MR [DBID]
ZINC00154725 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 237.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 97.7±27.3 °C
Index of Refraction: 1.500
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 101.99
ACD/KOC (pH 5.5): 953.04
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.16
ACD/KOC (pH 7.4): 954.65
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 137.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0974  (Modified Grain method)
    Subcooled liquid VP: 0.112 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):  235.4
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -3.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2822
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9125  (months      )
   Biowin4 (Primary Survey Model) :   3.0175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 5.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  2.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7562 E-12 cm3/molecule-sec
      Half-Life =     2.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.4
      Log Koc:  2.723 

 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 = 1.366 (BCF = 23.24)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.99  hours   (2.833 days)
    Half-Life from Model Lake :        859  hours   (35.79 days)

 Removal In Wastewater Treatment:
    Total removal:               4.38  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.60  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            54           1000       
   Water     18.3            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  0.224           1.3e+004     0          
     Persistence Time: 1.35e+003 hr




                    

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