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Search term: MF = 'C_{15}H_{14}F_{3}NO_{3}'
ChemSpider 2D Image | N-[2-Isopropoxy-5-(trifluoromethyl)phenyl]-2-furamide | C15H14F3NO3

N-[2-Isopropoxy-5-(trifluoromethyl)phenyl]-2-furamide

  • Molecular FormulaC15H14F3NO3
  • Average mass313.272 Da
  • Monoisotopic mass313.092590 Da
  • ChemSpider ID2263977

More details:

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

2-Furancarboxamide, N-[2-(1-methylethoxy)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[2-Isopropoxy-5-(trifluormethyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[2-Isopropoxy-5-(trifluoromethyl)phenyl]-2-furamide [ACD/IUPAC Name]
N-[2-Isopropoxy-5-(trifluorométhyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-[2-(methylethoxy)-5-(trifluoromethyl)phenyl]carboxamide
881592-90-1 [RN]
AC1MGV5P
AGN-PC-0KNJEG
AKOS000501661
ARONIS010535
More...

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

AN-329/43341857 [DBID]
ZINC04867835 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 301.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 136.2±27.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 972.02
    ACD/KOC (pH 5.5): 4788.19
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 972.03
    ACD/KOC (pH 7.4): 4788.23
    Polar Surface Area: 51 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 242.0±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 7.59E-006 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):  18.58
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.900E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4200
   Biowin2 (Non-Linear Model)     :   0.1025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8816  (months      )
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4514
 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):  0.00101 Pa (7.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.00885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0967 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3491 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2911
      Log Koc:  3.464 

 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 = 1.773 (BCF = 59.23)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.421E+005  hours   (3.925E+004 days)
    Half-Life from Model Lake : 1.028E+007  hours   (4.282E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00589         5            1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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