ChemSpider 2D Image | N-(2-Hydroxyethyl)-N'-[3-(trifluoromethyl)phenyl]ethanediamide | C11H11F3N2O3

N-(2-Hydroxyethyl)-N'-[3-(trifluoromethyl)phenyl]ethanediamide

  • Molecular FormulaC11H11F3N2O3
  • Average mass276.212 Da
  • Monoisotopic mass276.072174 Da
  • ChemSpider ID1681916

More details:

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

Ethanediamide, N1-(2-hydroxyethyl)-N2-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-(2-Hydroxyethyl)-N'-[3-(trifluormethyl)phenyl]ethandiamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-N'-[3-(trifluoromethyl)phenyl]ethanediamide [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)-N'-[3-(trifluorométhyl)phényl]éthanediamide [French] [ACD/IUPAC Name]
330990-72-2 [RN]
N-(2-Hydroxy-ethyl)-N'-(3-trifluoromethyl-phenyl)-oxalamide
N-(2-hydroxyethyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
N-(2-HYDROXYETHYL)-N`-[3-(TRIFLUOROMETHYL)PHENYL]ETHANEDIAMIDE
N1-(2-hydroxyethyl)-N2-[3-(trifluoromethyl)phenyl]ethanediamide

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

BAS 00316229 [DBID]
BIM-0022856.P001 [DBID]
CBMicro_023018 [DBID]
ZINC02898400 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.535
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.87
    ACD/KOC (pH 5.5): 73.96
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.86
    ACD/KOC (pH 7.4): 73.91
    Polar Surface Area: 78 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 192.5±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  485.8
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7615e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -12.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6747
   Biowin2 (Non-Linear Model)     :   0.4793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1274  (months      )
   Biowin4 (Primary Survey Model) :   3.7151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4966
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 12.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3264 E-12 cm3/molecule-sec
      Half-Life =     0.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+011  hours   (4.981E+009 days)
    Half-Life from Model Lake : 1.304E+012  hours   (5.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.4e-005        16.7         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement