ChemSpider 2D Image | Ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]prolinate | C14H15F3N2O4

Ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]prolinate

  • Molecular FormulaC14H15F3N2O4
  • Average mass332.275 Da
  • Monoisotopic mass332.098389 Da
  • ChemSpider ID2245727

More details:

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

1-[2-Nitro-4-(trifluorométhyl)phényl]prolinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]prolinate [ACD/IUPAC Name]
Ethyl-1-[2-nitro-4-(trifluormethyl)phenyl]prolinat [German] [ACD/IUPAC Name]
Proline, 1-[2-nitro-4-(trifluoromethyl)phenyl]-, ethyl ester [ACD/Index Name]
1-(2-Nitro-4-trifluoromethyl-phenyl)-pyrrolidine-2-carboxylic acid ethyl ester
1009552-39-9 [RN]
AC1MH94P
AGN-PC-0KN86U
AKOS003342892
AKOS022143741
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 396.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.3±27.9 °C
    Index of Refraction: 1.516
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1739.80
    ACD/KOC (pH 5.5): 7263.53
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1739.81
    ACD/KOC (pH 7.4): 7263.53
    Polar Surface Area: 75 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 243.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 4.25E-005 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):  1.91
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.386E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -3.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2672
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6677  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0068
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9414
 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):  0.00567 Pa (4.25E-005 mm Hg)
  Log Koa (Koawin est  ): 7.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000529 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0188 
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  0.000918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3926 E-12 cm3/molecule-sec
      Half-Life =     0.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2369
      Log Koc:  3.375 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.210 (BCF = 162.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      340.7  hours   (14.19 days)
    Half-Life from Model Lake :       3869  hours   (161.2 days)

 Removal In Wastewater Treatment:
    Total removal:              21.24  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.85  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           14           1000       
   Water     6.76            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  1.6             3.89e+004    0          
     Persistence Time: 4.36e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement