ChemSpider 2D Image | N-BOC-aniline | C11H15NO2

N-BOC-aniline

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID121578

More details:

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

2-Methyl-2-propanyl phenylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-phenylcarbamat [German] [ACD/IUPAC Name]
3422-01-3 [RN]
Carbamic acid, N-phenyl-, 1,1-dimethylethyl ester [ACD/Index Name]
Carbamic acid, phenyl-, 1,1-dimethylethyl ester
Carbanilic acid tert-butyl ester
MFCD00043723 [MDL number]
N-BOC-aniline
Phénylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl Carbanilate
More...

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

03.01.3422 [DBID]
450359_ALDRICH [DBID]
CBDivE_002161 [DBID]
ChemDiv3_000105 [DBID]
ZINC00225818 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1473 (estimated with error: 89) NIST Spectra mainlib_158553, replib_135437, replib_243367
      1465 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 3422013; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1468 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 3422013; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1470 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 3422013; Active phase: SE-30; Data type: Kovats RI; Authors: Gerqasimenko, V.A.; Voskoboinikov, V.V., Thermostability and gas chromatographic retention of substituted alkylarlcarbmates, Zh. Anal. Khim., 62(11), 1987, 2043-2047.) NIST Spectra nist ri
      1464 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Packed; Start T: 160 C; CAS no: 3422013; Active phase: SE-30; Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
      1953 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 3422013; Active phase: PEG 4000; Carrier gas: N2; Substrate: Inerton AW (0.16-0.20 mm); Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 235.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 96.1±18.7 °C
Index of Refraction: 1.542
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 113.05
ACD/KOC (pH 5.5): 1026.46
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 113.05
ACD/KOC (pH 7.4): 1026.47
Polar Surface Area: 38 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 178.4±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00608  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  103.8
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6792
   Biowin2 (Non-Linear Model)     :   0.7941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2037
   Biowin6 (MITI Non-Linear Model):   0.1713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 8.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1598 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.2
      Log Koc:  2.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.698 (BCF = 49.85)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+004  hours   (663.7 days)
    Half-Life from Model Lake : 1.739E+005  hours   (7245 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.152           5.95         1000       
   Water     16.5            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.48            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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