ChemSpider 2D Image | Methyl N-[2-nitro-4-(trifluoromethyl)phenyl]-beta-alaninate | C11H11F3N2O4

Methyl N-[2-nitro-4-(trifluoromethyl)phenyl]-β-alaninate

  • Molecular FormulaC11H11F3N2O4
  • Average mass292.211 Da
  • Monoisotopic mass292.067078 Da
  • ChemSpider ID2045019

More details:

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

885949-93-9 [RN]
methyl 3-((2-nitro-4-(trifluoromethyl)phenyl)amino)propanoate
Methyl N-[2-nitro-4-(trifluoromethyl)phenyl]-β-alaninate [ACD/IUPAC Name]
Methyl-N-[2-nitro-4-(trifluormethyl)phenyl]-β-alaninat [German] [ACD/IUPAC Name]
N-[2-Nitro-4-(trifluorométhyl)phényl]-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-nitro-4-(trifluoromethyl)phenyl]-, methyl ester [ACD/Index Name]
610-69-5 [RN]
95%
methyl 3-[2-nitro-4-(trifluoromethyl)anilino]propanoate
Methyl 3-[2-nitro-4-(trifluoromethyl)anilino]-propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03884310 [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: 371.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.6±27.9 °C
    Index of Refraction: 1.521
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.47
    ACD/KOC (pH 5.5): 1118.55
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.47
    ACD/KOC (pH 7.4): 1118.55
    Polar Surface Area: 84 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 207.2±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000231 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):  36.39
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -6.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2766
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8761  (months      )
   Biowin4 (Primary Survey Model) :   3.1639  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2022
 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):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 9.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  0.000619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.0472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3294 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  502.6
      Log Koc:  2.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.620 (BCF = 41.72)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+005  hours   (4208 days)
    Half-Life from Model Lake : 1.102E+006  hours   (4.591E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0455          20.8         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.286           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


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