ChemSpider 2D Image | NS 1738 | C14H9Cl2F3N2O2

NS 1738

  • Molecular FormulaC14H9Cl2F3N2O2
  • Average mass365.135 Da
  • Monoisotopic mass363.999329 Da
  • ChemSpider ID274480

More details:

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

1-(5-Chlor-2-hydroxyphenyl)-3-[2-chlor-5-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-(5-chloro-2-hydroxyphenyl)-3-(2-chloro-5-trifluoromethylphenyl)urea
1-(5-Chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-(5-Chloro-2-hydroxyphényl)-3-[2-chloro-5-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
3-(5-chloro-2-hydroxyphenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]urea
501684-93-1 [RN]
NS 1738
NS-1738
Urea, N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
[501684-93-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9822RX831L [DBID]
NSC213859 [DBID]
UNII:9822RX831L [DBID]
UNII-9822RX831L [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Acetylcholine (Nicotinic) Receptors Tocris Bioscience 2995
      Ion Channels Tocris Bioscience 2995
      Ligand-gated Ion Channels Tocris Bioscience 2995
      Positive allosteric modulator of ?7 nAChR; active in vivo Tocris Bioscience 2995
      Positive allosteric modulator of alpha7 nAChR; active in vivo Tocris Bioscience 2995
      Selective positive allosteric modulator of ?7 nicotinic acetylcholine receptors. Exhibits no substantial activity for ?4?2, ?3?3 and ?1-containing receptors. Displays cognitive-enhancing properties in vivo. Tocris Bioscience 2995
      Selective positive allosteric modulator of ?7 nicotinic acetylcholine receptors. Exhibits no substantial activity for ?4?2, ?3?3 and ?1-containing receptors. Displays cognitive-enhancing properties in vivo. Tocris Bioscience 2995
      Selective positive allosteric modulator of alpha7 nicotinic acetylcholine receptors. Exhibits no substantial activity for alpha4beta2, alpha3beta3 and alpha1-containing receptors. Displays cognitive-enhancing properties in vivo. Tocris Bioscience 2995

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

Density: 1.6±0.1 g/cm3
Boiling Point: 344.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 161.9±27.9 °C
Index of Refraction: 1.644
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5435.69
ACD/KOC (pH 5.5): 16412.98
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5111.50
ACD/KOC (pH 7.4): 15434.13
Polar Surface Area: 61 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 225.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 6.31E-008 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):  0.4489
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -11.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1957
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4603
 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):  8.41E-006 Pa (6.31E-008 mm Hg)
  Log Koa (Koawin est  ): 16.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  5.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6833 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.929E+004
      Log Koc:  4.594 

 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 = 2.550 (BCF = 354.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.027E+010  hours   (8.445E+008 days)
    Half-Life from Model Lake : 2.211E+011  hours   (9.213E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6e-006        11.3         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.86            3.89e+004    0          
     Persistence Time: 8.93e+003 hr

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