ChemSpider 2D Image | 1-(3-tert-Butylphenyl)methanamine | C11H17N

1-(3-tert-Butylphenyl)methanamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID6468959

More details:






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

1-(3-tert-Butylphenyl)methanamine
1-[3-(2-Methyl-2-propanyl)phenyl]methanamin [German] [ACD/IUPAC Name]
1-[3-(2-Methyl-2-propanyl)phenyl]methanamine [ACD/IUPAC Name]
1-[3-(2-Méthyl-2-propanyl)phényl]méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 3-(1,1-dimethylethyl)- [ACD/Index Name]
(3-(tert-butyl)phenyl)methanamine
(3-tert-butylphenyl)methanamine
[140401-55-4]
[3-(tert-butyl)phenyl]methylamine
140401-55-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/43286920 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 232.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 99.4±6.3 °C
Index of Refraction: 1.515
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 12.55
Polar Surface Area: 26 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 176.1±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0263  (Modified Grain method)
    Subcooled liquid VP: 0.0411 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):  1925
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  843.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6397
   Biowin2 (Non-Linear Model)     :   0.5193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0514
 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):  5.48 Pa (0.0411 mm Hg)
  Log Koa (Koawin est  ): 7.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-007 
       Octanol/air (Koa) model:  3.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  0.00029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8624 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2776
      Log Koc:  3.443 

 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 = 1.594 (BCF = 39.24)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      474.8  hours   (19.78 days)
    Half-Life from Model Lake :       5287  hours   (220.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.274           6.28         1000       
   Water     19.6            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.427           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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