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Search term: MF = 'C_{15}H_{14}F_{3}NO_{3}'
ChemSpider 2D Image | 2-{[3-(Trifluoromethyl)phenyl]carbamoyl}-1-cyclohexene-1-carboxylic acid | C15H14F3NO3

2-{[3-(Trifluoromethyl)phenyl]carbamoyl}-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC15H14F3NO3
  • Average mass313.272 Da
  • Monoisotopic mass313.092590 Da
  • ChemSpider ID1184975

More details:

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

1-Cyclohexene-1-carboxylic acid, 2-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]- [ACD/Index Name]
2-{[3-(Trifluormethyl)phenyl]carbamoyl}-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
2-{[3-(Trifluoromethyl)phenyl]carbamoyl}-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 2-{[3-(trifluorométhyl)phényl]carbamoyl}-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
2-(3-Trifluoromethyl-phenylcarbamoyl)-cyclohex-1-enecarboxylic acid
2-{[3-(TRIFLUOROMETHYL)PHENYL]CARBAMOYL}CYCLOHEX-1-ENE-1-CARBOXYLIC ACID

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

ASN 07129697 [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: 466.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 235.6±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 17.25
ACD/KOC (pH 5.5): 154.78
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.46
Polar Surface Area: 66 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 220.1±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1.256
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -10.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3608
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4068
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 15.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5991 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377.1
      Log Koc:  2.576 

 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: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+009  hours   (1.707E+008 days)
    Half-Life from Model Lake : 4.468E+010  hours   (1.862E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       7.93e-006       0.292        1000       
   Water     9.79            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.8             8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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