ChemSpider 2D Image | 1-(4-Isopropylphenyl)ethanamine | C11H17N

1-(4-Isopropylphenyl)ethanamine

  • Molecular FormulaC11H17N
  • Average mass163.259 Da
  • Monoisotopic mass163.136093 Da
  • ChemSpider ID2958589

More details:

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

1-(4-Isopropylphenyl)ethanamin [German] [ACD/IUPAC Name]
1-(4-Isopropylphenyl)ethanamine [ACD/IUPAC Name]
1-(4-Isopropylphényl)éthanamine [French] [ACD/IUPAC Name]
1-(4-Isopropyl-phenyl)-ethylamine
1-[4-(propan-2-yl)phenyl]ethan-1-amine
1-[4-(propan-2-yl)phenyl]ethanamine
73441-43-7 [RN]
Benzenemethanamine, α-methyl-4-(1-methylethyl)- [ACD/Index Name]
(1R)-1-(4-propan-2-ylphenyl)ethanamine
(1S)-1-4-(propan-2-yl)phenylethan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02177306 [DBID]
68285-22-3; 73441-43-7; 98056-99-6; 98405-02-8 [DBID]
BAS 13531997 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 236.1±9.0 °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: 101.5±6.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 53.5±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): -0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.22
    Polar Surface Area: 26 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 176.7±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0458  (Modified Grain method)
    Subcooled liquid VP: 0.0497 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):  2066
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  962.72 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]:  4.762E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -4.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8783
   Biowin2 (Non-Linear Model)     :   0.9151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2743
   Biowin6 (MITI Non-Linear Model):   0.1965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3447
 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):  6.63 Pa (0.0497 mm Hg)
  Log Koa (Koawin est  ): 7.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-007 
       Octanol/air (Koa) model:  3.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  0.000265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0506 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3032
      Log Koc:  3.482 

 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 = 1.566 (BCF = 36.82)
       log Kow used: 2.94 (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:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.527           5.46         1000       
   Water     25.5            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.381           3.24e+003    0          
     Persistence Time: 459 hr

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