ChemSpider 2D Image | n-t-butylbenzylamine | C11H17N

n-t-butylbenzylamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID69359

More details:






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

3378-72-1 [RN]
Benzenemethanamine, N-(1,1-dimethylethyl)- [ACD/Index Name]
N-(1,1-dimethylethyl)benzylamine
N-Benzyl-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
N-Benzyl-2-methyl-2-propanamine [ACD/IUPAC Name]
N-Benzyl-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
N-Benzyl-2-methylpropan-2-amine
n-t-butylbenzylamine
Tert-butyl-benzylamine
TERT-BUTYLBENZYLAMINE
More...

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

13260_FLUKA [DBID]
219207_ALDRICH [DBID]
AI3-23247 [DBID]
MFCD00004393 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 220.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 80.0±0.0 °C
Index of Refraction: 1.501
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.50
Polar Surface Area: 12 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 180.6±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0904  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2259
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1996.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.596E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -3.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.8672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3140
   Biowin6 (MITI Non-Linear Model):   0.1767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1741
 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):  11.3 Pa (0.0849 mm Hg)
  Log Koa (Koawin est  ): 6.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.57E-006 
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0331 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2194
      Log Koc:  3.341 

 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 = 1.531 (BCF = 33.96)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      239.5  hours   (9.981 days)
    Half-Life from Model Lake :       2720  hours   (113.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.80  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           3.33         1000       
   Water     20              900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.366           8.1e+003     0          
     Persistence Time: 994 hr




                    

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