ChemSpider 2D Image | 3-(tert-Butyl)aniline | C10H15N

3-(tert-Butyl)aniline

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID71654

More details:

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

226-361-6 [EINECS]
3-(1,1-Dimethylethyl)benzenamine
3-(tert-Butyl)aniline [ACD/IUPAC Name]
5369-19-7 [RN]
Aniline, m-(tert-butyl)- [ACD/Index Name]
Benzenamine, 3-(1,1-dimethylethyl)- [ACD/Index Name]
ZR CX1&1&1 [WLN]
(3-tert-Butylphenyl)amine
[5369-19-7] [RN]
1-Amino-3-(tert-butyl)benzene
More...

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

MFCD00125078 [DBID]
CCRIS 4693 [DBID]
ZINC04242207 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      126 deg C / 15 mmHg (272.3904 °C / 760 mmHg) Manchester Organics J19285
      126 °C / 15 mm (272.3904 °C / 760 mmHg) Oakwood
      126 °C / 15 mm (272.3904 °C / 760 mmHg) Oakwood 017189
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H50698
      26-36/37 Alfa Aesar H50698
      H302-H315-H319-H335 Alfa Aesar H50698
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50698
      Warning Alfa Aesar H50698
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H50698

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

Density: 0.9±0.1 g/cm3
Boiling Point: 236.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 100.5±9.3 °C
Index of Refraction: 1.529
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 67.02
ACD/KOC (pH 5.5): 677.71
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.24
ACD/KOC (pH 7.4): 781.04
Polar Surface Area: 26 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 158.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0292  (Modified Grain method)
    Subcooled liquid VP: 0.0405 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):  215.7
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  541.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-006  atm-m3/mole
   Group Method:   4.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -3.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2588
   Biowin2 (Non-Linear Model)     :   0.0606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2122
   Biowin6 (MITI Non-Linear Model):   0.1119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3964
 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):  5.4 Pa (0.0405 mm Hg)
  Log Koa (Koawin est  ): 6.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-007 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-005 
       Mackay model           :  4.44E-005 
       Octanol/air (Koa) model:  9.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.6
      Log Koc:  2.505 

 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 = 1.599 (BCF = 39.7)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      151.2  hours   (6.3 days)
    Half-Life from Model Lake :       1752  hours   (72.99 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.47  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0631          1.28         1000       
   Water     19.5            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.433           8.1e+003     0          
     Persistence Time: 999 hr

Click to predict properties on the Chemicalize site


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