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Search term: MF = 'C_{10}H_{13}FN_{2}O_{2}'
ChemSpider 2D Image | N-(tert-butyl)-N-(4-fluoro-2-nitrophenyl)amine | C10H13FN2O2

N-(tert-butyl)-N-(4-fluoro-2-nitrophenyl)amine

  • Molecular FormulaC10H13FN2O2
  • Average mass212.221 Da
  • Monoisotopic mass212.096100 Da
  • ChemSpider ID2018113

More details:

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

4-Fluor-N-(2-methyl-2-propanyl)-2-nitroanilin [German] [ACD/IUPAC Name]
4-Fluoro-N-(2-methyl-2-propanyl)-2-nitroaniline [ACD/IUPAC Name]
4-Fluoro-N-(2-méthyl-2-propanyl)-2-nitroaniline [French] [ACD/IUPAC Name]
Benzenamine, N-(1,1-dimethylethyl)-4-fluoro-2-nitro- [ACD/Index Name]
N-(tert-butyl)-N-(4-fluoro-2-nitrophenyl)amine
(tert-butyl)(4-fluoro-2-nitrophenyl)amine
239080-03-6 [RN]
66893-81-0 [RN]
AN-2969
MFCD00798108 [MDL number]
More...

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

ZINC04329279 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 304.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.6±25.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 125.64
    ACD/KOC (pH 5.5): 1107.01
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.64
    ACD/KOC (pH 7.4): 1107.01
    Polar Surface Area: 58 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 174.5±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000963  (Modified Grain method)
    Subcooled liquid VP: 0.00369 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):  33.06
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.134E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -4.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8862
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8066  (months      )
   Biowin4 (Primary Survey Model) :   3.1848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1536
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5150
 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):  0.492 Pa (0.00369 mm Hg)
  Log Koa (Koawin est  ): 7.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-006 
       Octanol/air (Koa) model:  2.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00022 
       Mackay model           :  0.000488 
       Octanol/air (Koa) model:  0.00185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3014 E-12 cm3/molecule-sec
      Half-Life =     4.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  504.4
      Log Koc:  2.703 

 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 = 2.058 (BCF = 114.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      867.4  hours   (36.14 days)
    Half-Life from Model Lake :       9585  hours   (399.4 days)

 Removal In Wastewater Treatment:
    Total removal:              15.03  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.97            112          1000       
   Water     13.3            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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