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Search term: 5266-84-2 (Found by approved synonym)
ChemSpider 2D Image | 3-Isopropyl-4-methylaniline | C10H15N

3-Isopropyl-4-methylaniline

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID11375894

More details:

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

3-Isopropyl-4-methylanilin [German] [ACD/IUPAC Name]
3-Isopropyl-4-methylaniline [ACD/IUPAC Name]
3-Isopropyl-4-méthylaniline [French] [ACD/IUPAC Name]
4-Methyl-3-(1-methylethyl)benzenamine
4-Methyl-3-(propan-2-yl)aniline
5266-84-2 [RN]
Benzenamine, 4-methyl-3-(1-methylethyl)- [ACD/Index Name]
(3-isopropyl-4-methylphenyl)amine
[5266-84-2] [RN]
4-Methyl-3-(1-methylethyl)aniline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 243.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 103.2±14.0 °C
    Index of Refraction: 1.539
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 31.54
    ACD/KOC (pH 5.5): 373.79
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.04
    ACD/KOC (pH 7.4): 521.98
    Polar Surface Area: 26 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 158.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Modified Grain method)
    Subcooled liquid VP: 0.0282 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):  179.4
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  378.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-006  atm-m3/mole
   Group Method:   5.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -3.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5521
   Biowin2 (Non-Linear Model)     :   0.5341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1677
   Biowin6 (MITI Non-Linear Model):   0.1151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3403
 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):  3.76 Pa (0.0282 mm Hg)
  Log Koa (Koawin est  ): 6.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-007 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-005 
       Mackay model           :  6.38E-005 
       Octanol/air (Koa) model:  0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4106 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.7
      Log Koc:  2.563 

 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 = 1.671 (BCF = 46.89)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      134.9  hours   (5.622 days)
    Half-Life from Model Lake :       1574  hours   (65.6 days)

 Removal In Wastewater Treatment:
    Total removal:               6.71  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.29  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.062           1.27         1000       
   Water     19              900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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