Found 1 result

Search term: 116492-99-0 (Found by approved synonym)
ChemSpider 2D Image | 4-CYANO-5-(METHYLTHIO)-3-[3-(TRIFLUOROMETHYL)PHENYL]THIOPHENE-2-CARBOXYLIC ACID | C14H8F3NO2S2

4-CYANO-5-(METHYLTHIO)-3-[3-(TRIFLUOROMETHYL)PHENYL]THIOPHENE-2-CARBOXYLIC ACID

  • Molecular FormulaC14H8F3NO2S2
  • Average mass343.344 Da
  • Monoisotopic mass342.994843 Da
  • ChemSpider ID2098032

More details:

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

116492-99-0 [RN]
2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-3-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-Cyan-5-(methylsulfanyl)-3-[3-(trifluormethyl)phenyl]-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
4-Cyano-5-(methylsulfanyl)-3-[3-(trifluoromethyl)phenyl]-2-thiophenecarboxylic acid [ACD/IUPAC Name]
4-Cyano-5-(methylsulfanyl)-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
4-CYANO-5-(METHYLTHIO)-3-[3-(TRIFLUOROMETHYL)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
Acide 4-cyano-5-(méthylsulfanyl)-3-[3-(trifluorométhyl)phényl]-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
[116492-99-0] [RN]
4-Cyano-5-(methylthio)-3-(3-(trifluoromethyl)phenyl)thiophene-2-carboxylic acid
4-Cyano-5-(methylthio)-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylicacid
More...

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

Maybridge1_004437 [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: 437.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 218.4±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 2.67
    ACD/KOC (pH 5.5): 13.50
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.31
    Polar Surface Area: 115 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 222.0±5.0 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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-007 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):  0.4623
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024433 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5475
   Biowin2 (Non-Linear Model)     :   0.3846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9330  (months      )
   Biowin4 (Primary Survey Model) :   3.0205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2247
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6404
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  20.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0728 E-12 cm3/molecule-sec
      Half-Life =     2.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4182
      Log Koc:  3.621 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.774E+007  hours   (4.072E+006 days)
    Half-Life from Model Lake : 1.066E+009  hours   (4.443E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.000368        63           1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.73            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement